 Entering Gaussian System, Link 0=g09
 Initial command:
 /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/storage/work/j/jdb488/Allison_Cu/Gau-3313.inp" -scrdir="/storage/work/j/jdb488/Allison_Cu/"
 Entering Link 1 = /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      3315.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                25-Mar-2022 
 ******************************************
 %nproc=4
 Will use up to    4 processors via shared memory.
 %mem=8GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll,maxstep=1)
 ----------------------------------------------------------------------
 1/8=1,10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/8=1,10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/8=1,10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Fri Mar 25 13:50:08 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ----------------------------------------------------------------------
 Proline_RR_Cis_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and CalcAll after
  complete opt
 ----------------------------------------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -3.60385   1.86561  -0.66196 
 C                    -2.18688   1.58747  -1.20502 
 C                    -3.7944    0.88409   0.51668 
 H                    -4.34455   1.70289  -1.43661 
 H                    -3.70095   2.8909   -0.32372 
 C                    -2.61188  -0.06926   0.34985 
 H                    -4.74754   0.36883   0.47204 
 H                    -3.73223   1.40614   1.46753 
 N                    -1.51731   0.77922  -0.15708 
 H                    -1.60968   2.48266  -1.39685 
 H                    -2.21433   0.99017  -2.10785 
 H                    -1.2819    1.4205    0.59103 
 C                    -2.10441  -0.88442   1.51104 
 H                    -2.83592  -0.79163  -0.43419 
 O                    -0.9254   -1.13149   1.62262 
 O                    -2.96706  -1.37298   2.37482 
 H                    -3.87198  -1.10693   2.19952 
 C                     1.66431   2.21742  -0.03612 
 C                     3.10635   2.553     0.30074 
 C                     3.79288   1.19597   0.20605 
 H                     3.17941   2.94702   1.31107 
 H                     3.52953   3.28019  -0.38305 
 C                     2.74152   0.24634   0.81708 
 H                     4.73208   1.15159   0.74413 
 H                     3.9812    0.94071  -0.83332 
 C                     2.73742  -1.1216    0.19542 
 N                     1.4195    0.88525   0.60075 
 H                     1.53244   2.12298  -1.10893 
 H                     0.94579   2.93508   0.33857 
 H                     2.91793   0.12653   1.88241 
 H                     1.00665   1.03184   1.50996 
 O                     1.76723  -1.54787  -0.40872 
 O                     3.79547  -1.87549   0.29282 
 H                     4.50964  -1.48232   0.80114 
 Cu                    0.14383  -0.36564  -0.45611 
 Cl                   -0.78178  -1.58175  -2.1286 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     36 NQM=       36 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1          12           1           1          14           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  14.0030740   1.0078250
 NucSpn=           0           0           0           1           1           0           1           1           2           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.4037610   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   7.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1          12           1          16          16           1          12          12          12
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250  15.9949146  15.9949146   1.0078250  12.0000000  12.0000000  12.0000000
 NucSpn=           1           1           0           1           0           0           1           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   8.0000000   8.0000000   1.0000000   6.0000000   6.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1          12           1           1          12          14           1           1           1
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           1           1           0           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36
 IAtWgt=           1          16          16           1          63          35
 AtmWgt=   1.0078250  15.9949146  15.9949146   1.0078250  62.9295992  34.9688527
 NucSpn=           1           0           0           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.0000000   0.0000000   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   8.0000000   8.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Fri Mar 25 13:50:09 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5427         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.5456         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0841         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.084          calculate D2E/DX2 analytically  !
 ! R5    R(2,9)                  1.4832         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.0823         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.0829         calculate D2E/DX2 analytically  !
 ! R8    R(3,6)                  1.5281         calculate D2E/DX2 analytically  !
 ! R9    R(3,7)                  1.0844         calculate D2E/DX2 analytically  !
 ! R10   R(3,8)                  1.0865         calculate D2E/DX2 analytically  !
 ! R11   R(6,9)                  1.4748         calculate D2E/DX2 analytically  !
 ! R12   R(6,13)                 1.5068         calculate D2E/DX2 analytically  !
 ! R13   R(6,14)                 1.0894         calculate D2E/DX2 analytically  !
 ! R14   R(9,12)                 1.0131         calculate D2E/DX2 analytically  !
 ! R15   R(9,35)                 2.0395         calculate D2E/DX2 analytically  !
 ! R16   R(13,15)                1.2098         calculate D2E/DX2 analytically  !
 ! R17   R(13,16)                1.3149         calculate D2E/DX2 analytically  !
 ! R18   R(16,17)                0.9594         calculate D2E/DX2 analytically  !
 ! R19   R(18,19)                1.5184         calculate D2E/DX2 analytically  !
 ! R20   R(18,27)                1.4967         calculate D2E/DX2 analytically  !
 ! R21   R(18,28)                1.085          calculate D2E/DX2 analytically  !
 ! R22   R(18,29)                1.0824         calculate D2E/DX2 analytically  !
 ! R23   R(19,20)                1.5238         calculate D2E/DX2 analytically  !
 ! R24   R(19,21)                1.0869         calculate D2E/DX2 analytically  !
 ! R25   R(19,22)                1.0842         calculate D2E/DX2 analytically  !
 ! R26   R(20,23)                1.5429         calculate D2E/DX2 analytically  !
 ! R27   R(20,24)                1.0833         calculate D2E/DX2 analytically  !
 ! R28   R(20,25)                1.0867         calculate D2E/DX2 analytically  !
 ! R29   R(23,26)                1.5026         calculate D2E/DX2 analytically  !
 ! R30   R(23,27)                1.4842         calculate D2E/DX2 analytically  !
 ! R31   R(23,30)                1.0865         calculate D2E/DX2 analytically  !
 ! R32   R(26,32)                1.2198         calculate D2E/DX2 analytically  !
 ! R33   R(26,33)                1.3028         calculate D2E/DX2 analytically  !
 ! R34   R(27,31)                1.0092         calculate D2E/DX2 analytically  !
 ! R35   R(27,35)                2.0758         calculate D2E/DX2 analytically  !
 ! R36   R(32,35)                2.0088         calculate D2E/DX2 analytically  !
 ! R37   R(33,34)                0.9607         calculate D2E/DX2 analytically  !
 ! R38   R(35,36)                2.2656         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              105.4966         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.4235         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              111.2623         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              111.4299         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              110.5889         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              107.6816         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,9)              105.318          calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             113.7725         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             111.694          calculate D2E/DX2 analytically  !
 ! A10   A(9,2,10)             109.5854         calculate D2E/DX2 analytically  !
 ! A11   A(9,2,11)             107.4537         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            108.7826         calculate D2E/DX2 analytically  !
 ! A13   A(1,3,6)              102.5639         calculate D2E/DX2 analytically  !
 ! A14   A(1,3,7)              112.2537         calculate D2E/DX2 analytically  !
 ! A15   A(1,3,8)              110.804          calculate D2E/DX2 analytically  !
 ! A16   A(6,3,7)              112.2865         calculate D2E/DX2 analytically  !
 ! A17   A(6,3,8)              110.5502         calculate D2E/DX2 analytically  !
 ! A18   A(7,3,8)              108.3385         calculate D2E/DX2 analytically  !
 ! A19   A(3,6,9)              104.6516         calculate D2E/DX2 analytically  !
 ! A20   A(3,6,13)             120.9316         calculate D2E/DX2 analytically  !
 ! A21   A(3,6,14)             109.459          calculate D2E/DX2 analytically  !
 ! A22   A(9,6,13)             109.0366         calculate D2E/DX2 analytically  !
 ! A23   A(9,6,14)             106.6631         calculate D2E/DX2 analytically  !
 ! A24   A(13,6,14)            105.3774         calculate D2E/DX2 analytically  !
 ! A25   A(2,9,6)              102.7868         calculate D2E/DX2 analytically  !
 ! A26   A(2,9,12)             106.3619         calculate D2E/DX2 analytically  !
 ! A27   A(2,9,35)             124.751          calculate D2E/DX2 analytically  !
 ! A28   A(6,9,12)             106.4286         calculate D2E/DX2 analytically  !
 ! A29   A(6,9,35)             109.3872         calculate D2E/DX2 analytically  !
 ! A30   A(12,9,35)            105.9229         calculate D2E/DX2 analytically  !
 ! A31   A(6,13,15)            120.6503         calculate D2E/DX2 analytically  !
 ! A32   A(6,13,16)            119.0975         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           120.1922         calculate D2E/DX2 analytically  !
 ! A34   A(13,16,17)           113.3125         calculate D2E/DX2 analytically  !
 ! A35   A(19,18,27)           104.9304         calculate D2E/DX2 analytically  !
 ! A36   A(19,18,28)           110.7337         calculate D2E/DX2 analytically  !
 ! A37   A(19,18,29)           114.0222         calculate D2E/DX2 analytically  !
 ! A38   A(27,18,28)           108.8668         calculate D2E/DX2 analytically  !
 ! A39   A(27,18,29)           109.526          calculate D2E/DX2 analytically  !
 ! A40   A(28,18,29)           108.62           calculate D2E/DX2 analytically  !
 ! A41   A(18,19,20)           102.5496         calculate D2E/DX2 analytically  !
 ! A42   A(18,19,21)           110.4983         calculate D2E/DX2 analytically  !
 ! A43   A(18,19,22)           112.2722         calculate D2E/DX2 analytically  !
 ! A44   A(20,19,21)           110.5077         calculate D2E/DX2 analytically  !
 ! A45   A(20,19,22)           112.4749         calculate D2E/DX2 analytically  !
 ! A46   A(21,19,22)           108.4739         calculate D2E/DX2 analytically  !
 ! A47   A(19,20,23)           102.5044         calculate D2E/DX2 analytically  !
 ! A48   A(19,20,24)           113.3427         calculate D2E/DX2 analytically  !
 ! A49   A(19,20,25)           110.2861         calculate D2E/DX2 analytically  !
 ! A50   A(23,20,24)           111.6446         calculate D2E/DX2 analytically  !
 ! A51   A(23,20,25)           110.6277         calculate D2E/DX2 analytically  !
 ! A52   A(24,20,25)           108.3728         calculate D2E/DX2 analytically  !
 ! A53   A(20,23,26)           113.475          calculate D2E/DX2 analytically  !
 ! A54   A(20,23,27)           106.5169         calculate D2E/DX2 analytically  !
 ! A55   A(20,23,30)           110.2151         calculate D2E/DX2 analytically  !
 ! A56   A(26,23,27)           109.2191         calculate D2E/DX2 analytically  !
 ! A57   A(26,23,30)           107.8024         calculate D2E/DX2 analytically  !
 ! A58   A(27,23,30)           109.5739         calculate D2E/DX2 analytically  !
 ! A59   A(23,26,32)           121.6828         calculate D2E/DX2 analytically  !
 ! A60   A(23,26,33)           119.5822         calculate D2E/DX2 analytically  !
 ! A61   A(32,26,33)           118.7338         calculate D2E/DX2 analytically  !
 ! A62   A(18,27,23)           107.4262         calculate D2E/DX2 analytically  !
 ! A63   A(18,27,31)           108.7207         calculate D2E/DX2 analytically  !
 ! A64   A(18,27,35)           114.8488         calculate D2E/DX2 analytically  !
 ! A65   A(23,27,31)           107.1931         calculate D2E/DX2 analytically  !
 ! A66   A(23,27,35)           111.2351         calculate D2E/DX2 analytically  !
 ! A67   A(31,27,35)           107.146          calculate D2E/DX2 analytically  !
 ! A68   A(26,32,35)           116.6655         calculate D2E/DX2 analytically  !
 ! A69   A(26,33,34)           113.9816         calculate D2E/DX2 analytically  !
 ! A70   A(9,35,27)             95.0264         calculate D2E/DX2 analytically  !
 ! A71   A(9,35,36)             94.4042         calculate D2E/DX2 analytically  !
 ! A72   A(27,35,32)            81.1414         calculate D2E/DX2 analytically  !
 ! A73   A(27,35,36)           161.875          calculate D2E/DX2 analytically  !
 ! A74   A(32,35,36)            91.8154         calculate D2E/DX2 analytically  !
 ! A75   L(9,35,32,27,-1)      176.1678         calculate D2E/DX2 analytically  !
 ! A76   L(9,35,32,27,-2)      170.808          calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,9)            -14.5037         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)          -134.5324         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)           101.8337         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,9)           -135.0225         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)           104.9489         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)           -18.685          calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,9)            105.4613         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)           -14.5674         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)          -138.2012         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,3,6)            -12.0663         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,3,7)           -132.7971         calculate D2E/DX2 analytically  !
 ! D12   D(2,1,3,8)            105.9291         calculate D2E/DX2 analytically  !
 ! D13   D(4,1,3,6)            107.7909         calculate D2E/DX2 analytically  !
 ! D14   D(4,1,3,7)            -12.9399         calculate D2E/DX2 analytically  !
 ! D15   D(4,1,3,8)           -134.2137         calculate D2E/DX2 analytically  !
 ! D16   D(5,1,3,6)           -132.4739         calculate D2E/DX2 analytically  !
 ! D17   D(5,1,3,7)            106.7952         calculate D2E/DX2 analytically  !
 ! D18   D(5,1,3,8)            -14.4786         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,9,6)             36.3614         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,9,12)           -75.2855         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,9,35)           161.2327         calculate D2E/DX2 analytically  !
 ! D22   D(10,2,9,6)           159.1183         calculate D2E/DX2 analytically  !
 ! D23   D(10,2,9,12)           47.4715         calculate D2E/DX2 analytically  !
 ! D24   D(10,2,9,35)          -76.0104         calculate D2E/DX2 analytically  !
 ! D25   D(11,2,9,6)           -82.8401         calculate D2E/DX2 analytically  !
 ! D26   D(11,2,9,12)          165.513          calculate D2E/DX2 analytically  !
 ! D27   D(11,2,9,35)           42.0312         calculate D2E/DX2 analytically  !
 ! D28   D(1,3,6,9)             34.9508         calculate D2E/DX2 analytically  !
 ! D29   D(1,3,6,13)           158.2971         calculate D2E/DX2 analytically  !
 ! D30   D(1,3,6,14)           -79.0474         calculate D2E/DX2 analytically  !
 ! D31   D(7,3,6,9)            155.659          calculate D2E/DX2 analytically  !
 ! D32   D(7,3,6,13)           -80.9948         calculate D2E/DX2 analytically  !
 ! D33   D(7,3,6,14)            41.6608         calculate D2E/DX2 analytically  !
 ! D34   D(8,3,6,9)            -83.2241         calculate D2E/DX2 analytically  !
 ! D35   D(8,3,6,13)            40.1222         calculate D2E/DX2 analytically  !
 ! D36   D(8,3,6,14)           162.7778         calculate D2E/DX2 analytically  !
 ! D37   D(3,6,9,2)            -44.9107         calculate D2E/DX2 analytically  !
 ! D38   D(3,6,9,12)            66.6867         calculate D2E/DX2 analytically  !
 ! D39   D(3,6,9,35)          -179.2983         calculate D2E/DX2 analytically  !
 ! D40   D(13,6,9,2)          -175.6212         calculate D2E/DX2 analytically  !
 ! D41   D(13,6,9,12)          -64.0238         calculate D2E/DX2 analytically  !
 ! D42   D(13,6,9,35)           49.9912         calculate D2E/DX2 analytically  !
 ! D43   D(14,6,9,2)            71.0449         calculate D2E/DX2 analytically  !
 ! D44   D(14,6,9,12)         -177.3577         calculate D2E/DX2 analytically  !
 ! D45   D(14,6,9,35)          -63.3427         calculate D2E/DX2 analytically  !
 ! D46   D(3,6,13,15)         -145.6808         calculate D2E/DX2 analytically  !
 ! D47   D(3,6,13,16)           37.1303         calculate D2E/DX2 analytically  !
 ! D48   D(9,6,13,15)          -24.4357         calculate D2E/DX2 analytically  !
 ! D49   D(9,6,13,16)          158.3755         calculate D2E/DX2 analytically  !
 ! D50   D(14,6,13,15)          89.737          calculate D2E/DX2 analytically  !
 ! D51   D(14,6,13,16)         -87.4518         calculate D2E/DX2 analytically  !
 ! D52   D(2,9,35,27)          108.4357         calculate D2E/DX2 analytically  !
 ! D53   D(2,9,35,36)          -56.0682         calculate D2E/DX2 analytically  !
 ! D54   D(6,9,35,27)         -129.5793         calculate D2E/DX2 analytically  !
 ! D55   D(6,9,35,36)           65.9168         calculate D2E/DX2 analytically  !
 ! D56   D(12,9,35,27)         -15.2376         calculate D2E/DX2 analytically  !
 ! D57   D(12,9,35,36)        -179.7415         calculate D2E/DX2 analytically  !
 ! D58   D(6,13,16,17)          -3.4798         calculate D2E/DX2 analytically  !
 ! D59   D(15,13,16,17)        179.3182         calculate D2E/DX2 analytically  !
 ! D60   D(27,18,19,20)         37.4745         calculate D2E/DX2 analytically  !
 ! D61   D(27,18,19,21)        -80.3258         calculate D2E/DX2 analytically  !
 ! D62   D(27,18,19,22)        158.4304         calculate D2E/DX2 analytically  !
 ! D63   D(28,18,19,20)        -79.8339         calculate D2E/DX2 analytically  !
 ! D64   D(28,18,19,21)        162.3659         calculate D2E/DX2 analytically  !
 ! D65   D(28,18,19,22)         41.1221         calculate D2E/DX2 analytically  !
 ! D66   D(29,18,19,20)        157.313          calculate D2E/DX2 analytically  !
 ! D67   D(29,18,19,21)         39.5128         calculate D2E/DX2 analytically  !
 ! D68   D(29,18,19,22)        -81.731          calculate D2E/DX2 analytically  !
 ! D69   D(19,18,27,23)        -21.0613         calculate D2E/DX2 analytically  !
 ! D70   D(19,18,27,31)         94.6279         calculate D2E/DX2 analytically  !
 ! D71   D(19,18,27,35)       -145.374          calculate D2E/DX2 analytically  !
 ! D72   D(28,18,27,23)         97.5143         calculate D2E/DX2 analytically  !
 ! D73   D(28,18,27,31)       -146.7965         calculate D2E/DX2 analytically  !
 ! D74   D(28,18,27,35)        -26.7983         calculate D2E/DX2 analytically  !
 ! D75   D(29,18,27,23)       -143.8528         calculate D2E/DX2 analytically  !
 ! D76   D(29,18,27,31)        -28.1637         calculate D2E/DX2 analytically  !
 ! D77   D(29,18,27,35)         91.8345         calculate D2E/DX2 analytically  !
 ! D78   D(18,19,20,23)        -38.8298         calculate D2E/DX2 analytically  !
 ! D79   D(18,19,20,24)       -159.3071         calculate D2E/DX2 analytically  !
 ! D80   D(18,19,20,25)         78.99           calculate D2E/DX2 analytically  !
 ! D81   D(21,19,20,23)         78.9638         calculate D2E/DX2 analytically  !
 ! D82   D(21,19,20,24)        -41.5135         calculate D2E/DX2 analytically  !
 ! D83   D(21,19,20,25)       -163.2165         calculate D2E/DX2 analytically  !
 ! D84   D(22,19,20,23)       -159.6462         calculate D2E/DX2 analytically  !
 ! D85   D(22,19,20,24)         79.8765         calculate D2E/DX2 analytically  !
 ! D86   D(22,19,20,25)        -41.8265         calculate D2E/DX2 analytically  !
 ! D87   D(19,20,23,26)        146.7667         calculate D2E/DX2 analytically  !
 ! D88   D(19,20,23,27)         26.5605         calculate D2E/DX2 analytically  !
 ! D89   D(19,20,23,30)        -92.2276         calculate D2E/DX2 analytically  !
 ! D90   D(24,20,23,26)        -91.5885         calculate D2E/DX2 analytically  !
 ! D91   D(24,20,23,27)        148.2053         calculate D2E/DX2 analytically  !
 ! D92   D(24,20,23,30)         29.4172         calculate D2E/DX2 analytically  !
 ! D93   D(25,20,23,26)         29.1897         calculate D2E/DX2 analytically  !
 ! D94   D(25,20,23,27)        -91.0166         calculate D2E/DX2 analytically  !
 ! D95   D(25,20,23,30)        150.1953         calculate D2E/DX2 analytically  !
 ! D96   D(20,23,26,32)       -116.781          calculate D2E/DX2 analytically  !
 ! D97   D(20,23,26,33)         62.8262         calculate D2E/DX2 analytically  !
 ! D98   D(27,23,26,32)          1.8813         calculate D2E/DX2 analytically  !
 ! D99   D(27,23,26,33)       -178.5115         calculate D2E/DX2 analytically  !
 ! D100  D(30,23,26,32)        120.8663         calculate D2E/DX2 analytically  !
 ! D101  D(30,23,26,33)        -59.5265         calculate D2E/DX2 analytically  !
 ! D102  D(20,23,27,18)         -3.6032         calculate D2E/DX2 analytically  !
 ! D103  D(20,23,27,31)       -120.2989         calculate D2E/DX2 analytically  !
 ! D104  D(20,23,27,35)        122.8732         calculate D2E/DX2 analytically  !
 ! D105  D(26,23,27,18)       -126.5181         calculate D2E/DX2 analytically  !
 ! D106  D(26,23,27,31)        116.7862         calculate D2E/DX2 analytically  !
 ! D107  D(26,23,27,35)         -0.0417         calculate D2E/DX2 analytically  !
 ! D108  D(30,23,27,18)        115.6036         calculate D2E/DX2 analytically  !
 ! D109  D(30,23,27,31)         -1.0921         calculate D2E/DX2 analytically  !
 ! D110  D(30,23,27,35)       -117.92           calculate D2E/DX2 analytically  !
 ! D111  D(23,26,32,35)         -2.8359         calculate D2E/DX2 analytically  !
 ! D112  D(33,26,32,35)        177.5537         calculate D2E/DX2 analytically  !
 ! D113  D(23,26,33,34)          1.8785         calculate D2E/DX2 analytically  !
 ! D114  D(32,26,33,34)       -178.5027         calculate D2E/DX2 analytically  !
 ! D115  D(18,27,35,9)         -67.8484         calculate D2E/DX2 analytically  !
 ! D116  D(18,27,35,32)        121.3436         calculate D2E/DX2 analytically  !
 ! D117  D(18,27,35,36)         53.2489         calculate D2E/DX2 analytically  !
 ! D118  D(23,27,35,9)         169.874          calculate D2E/DX2 analytically  !
 ! D119  D(23,27,35,32)         -0.934          calculate D2E/DX2 analytically  !
 ! D120  D(23,27,35,36)        -69.0287         calculate D2E/DX2 analytically  !
 ! D121  D(31,27,35,9)          53.0173         calculate D2E/DX2 analytically  !
 ! D122  D(31,27,35,32)       -117.7907         calculate D2E/DX2 analytically  !
 ! D123  D(31,27,35,36)        174.1147         calculate D2E/DX2 analytically  !
 ! D124  D(26,32,35,27)          2.0753         calculate D2E/DX2 analytically  !
 ! D125  D(26,32,35,36)        165.2907         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=1.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    216 maximum allowed number of steps=    216.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Mar 25 13:50:09 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.603846    1.865607   -0.661956
      2          6           0       -2.186883    1.587468   -1.205018
      3          6           0       -3.794401    0.884088    0.516683
      4          1           0       -4.344549    1.702890   -1.436605
      5          1           0       -3.700953    2.890904   -0.323720
      6          6           0       -2.611884   -0.069262    0.349852
      7          1           0       -4.747535    0.368830    0.472038
      8          1           0       -3.732225    1.406143    1.467526
      9          7           0       -1.517307    0.779217   -0.157079
     10          1           0       -1.609679    2.482664   -1.396845
     11          1           0       -2.214327    0.990173   -2.107846
     12          1           0       -1.281895    1.420502    0.591029
     13          6           0       -2.104406   -0.884417    1.511036
     14          1           0       -2.835915   -0.791626   -0.434187
     15          8           0       -0.925401   -1.131487    1.622615
     16          8           0       -2.967063   -1.372978    2.374822
     17          1           0       -3.871979   -1.106932    2.199517
     18          6           0        1.664312    2.217424   -0.036116
     19          6           0        3.106347    2.552996    0.300742
     20          6           0        3.792880    1.195967    0.206050
     21          1           0        3.179410    2.947021    1.311073
     22          1           0        3.529533    3.280185   -0.383049
     23          6           0        2.741516    0.246335    0.817076
     24          1           0        4.732084    1.151586    0.744134
     25          1           0        3.981201    0.940710   -0.833322
     26          6           0        2.737418   -1.121600    0.195421
     27          7           0        1.419496    0.885245    0.600754
     28          1           0        1.532436    2.122981   -1.108931
     29          1           0        0.945791    2.935078    0.338574
     30          1           0        2.917930    0.126532    1.882412
     31          1           0        1.006653    1.031835    1.509956
     32          8           0        1.767227   -1.547868   -0.408724
     33          8           0        3.795467   -1.875493    0.292818
     34          1           0        4.509642   -1.482319    0.801144
     35         29           0        0.143834   -0.365643   -0.456112
     36         17           0       -0.781782   -1.581752   -2.128603
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542745   0.000000
     3  C    1.545600   2.458274   0.000000
     4  H    1.084066   2.173126   2.188249   0.000000
     5  H    1.084005   2.183584   2.177687   1.750459   0.000000
     6  C    2.398221   2.311493   1.528089   3.055173   3.225268
     7  H    2.198706   3.294622   1.084412   2.363267   2.844191
     8  H    2.182265   3.092483   1.086513   2.982780   2.326812
     9  N    2.405990   1.483165   2.376996   3.237847   3.042253
    10  H    2.213035   1.082284   3.315124   2.844142   2.385725
    11  H    2.188092   1.082873   3.065296   2.344435   3.000990
    12  H    2.675733   2.018085   2.570205   3.683869   2.975011
    13  C    3.812197   3.673414   2.640536   4.516745   4.490918
    14  H    2.775335   2.583701   2.151945   3.082763   3.784379
    15  O    4.623408   4.120626   3.676519   5.392874   5.260374
    16  O    4.485080   4.710433   3.038341   5.087770   5.099158
    17  H    4.134720   4.657274   2.608085   4.619503   4.730610
    18  C    5.316854   4.073681   5.646319   6.191327   5.415012
    19  C    6.813661   5.587293   7.102972   7.697851   6.844229
    20  C    7.477527   6.156456   7.600039   8.317033   7.701364
    21  H    7.146668   6.080806   7.315790   8.106020   7.072135
    22  H    7.277631   6.018167   7.758274   8.099321   7.241201
    23  C    6.713657   5.493325   6.573825   7.577133   7.056952
    24  H    8.483787   7.201478   8.533712   9.351194   8.676500
    25  H    7.643150   6.213028   7.892129   8.382302   7.942194
    26  C    7.061879   5.792152   6.840369   7.797148   7.604099
    27  N    5.271576   4.093886   5.214575   6.167949   5.576407
    28  H    5.162114   3.758902   5.705495   5.901085   5.347394
    29  H    4.779542   3.743311   5.167950   5.714652   4.693912
    30  H    7.213304   6.142123   6.891625   8.139065   7.504557
    31  H    5.164211   4.228296   4.904951   6.145559   5.383313
    32  O    6.369016   5.108757   6.140236   6.998412   7.043502
    33  O    8.346092   7.072773   8.079078   9.058454   8.904772
    34  H    8.898200   7.634902   8.639325   9.672113   9.370393
    35  Cu   4.366458   3.131732   4.244744   5.038430   5.040339
    36  Cl   4.690350   3.587656   4.706780   4.895002   5.637714
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.183543   0.000000
     8  H    2.163603   1.760076   0.000000
     9  N    1.474786   3.316411   2.817488   0.000000
    10  H    3.250799   4.219853   3.724073   2.108858   0.000000
    11  H    2.705685   3.668653   3.906447   2.082266   1.760299
    12  H    2.011575   3.623649   2.602416   1.013080   2.277559
    13  C    1.506771   3.104235   2.810401   2.427956   4.476356
    14  H    1.089365   2.412922   3.041393   2.069556   3.626478
    15  O    2.364841   4.264210   3.787067   2.677397   4.758935
    16  O    2.434406   3.134416   3.021948   3.625501   5.561829
    17  H    2.466953   2.434883   2.621238   3.828261   5.562106
    18  C    4.864541   6.692332   5.660541   3.493676   3.555412
    19  C    6.291011   8.153734   7.031552   4.973336   5.012749
    20  C    6.530121   8.584497   7.633001   5.338879   5.780355
    21  H    6.600075   8.377798   7.083042   5.377174   5.521216
    22  H    7.033700   8.815726   7.724622   5.637065   5.298615
    23  C    5.383010   7.497996   6.608900   4.401195   5.369871
    24  H    7.455186   9.515772   8.498978   6.325008   6.824479
    25  H    6.774121   8.844311   8.062721   5.542290   5.826931
    26  C    5.454017   7.636912   7.061446   4.673334   5.867136
    27  N    4.150429   6.189953   5.250034   3.034858   3.964600
    28  H    4.910129   6.709288   5.904968   3.465928   3.175713
    29  H    4.656526   6.246391   5.049357   3.310628   3.121984
    30  H    5.741595   7.797898   6.784843   4.925124   6.066641
    31  H    3.956269   5.884516   4.753827   3.035325   4.171282
    32  O    4.683837   6.847744   6.518471   4.033214   5.350240
    33  O    6.657317   8.834704   8.295494   5.956128   7.145915
    34  H    7.274375   9.446184   8.758747   6.508214   7.615664
    35  Cu   2.886417   5.032535   4.675836   2.039489   3.474570
    36  Cl   3.432148   5.127894   5.528542   3.162606   4.211931
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.887653   0.000000
    13  C    4.077067   2.614496   0.000000
    14  H    2.522363   2.891290   2.080290   0.000000
    15  O    4.480972   2.775591   1.209771   2.827721   0.000000
    16  O    5.123027   3.718231   1.314913   2.871533   2.189182
    17  H    5.069422   3.960264   1.909930   2.847673   3.002622
    18  C    4.565309   3.115852   5.120384   5.428157   4.546780
    19  C    6.045931   4.541308   6.358661   6.858359   5.619409
    20  C    6.440730   5.094307   6.388190   6.949917   5.448474
    21  H    6.679121   4.769902   6.529825   7.294350   5.794891
    22  H    6.419580   5.249485   7.257599   7.556533   6.582703
    23  C    5.802486   4.197333   5.024255   5.809540   3.999196
    24  H    7.510824   6.021935   7.174332   7.901843   6.163707
    25  H    6.325458   5.473496   6.772128   7.045095   5.865183
    26  C    5.855288   4.772176   5.022983   5.618481   3.931059
    27  N    4.533453   2.753926   4.046999   4.689512   3.257292
    28  H    4.039718   3.362112   5.397712   5.294592   4.908551
    29  H    4.444544   2.705598   5.026620   5.365332   4.656938
    30  H    6.558056   4.580454   5.136516   6.270277   4.052320
    31  H    4.844062   2.496586   3.653862   4.676540   2.902669
    32  O    5.018111   4.371255   4.372092   4.664919   3.398523
    33  O    7.077630   6.060703   6.105308   6.758589   4.960695
    34  H    7.732218   6.481699   6.678852   7.480662   5.507957
    35  Cu   3.182355   2.513866   3.032059   3.010124   2.459855
    36  Cl   2.944047   4.081671   3.934791   2.777554   3.780873
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959367   0.000000
    18  C    6.336659   6.833734   0.000000
    19  C    7.523389   8.105397   1.518403   0.000000
    20  C    7.549826   8.247867   2.373356   1.523753   0.000000
    21  H    7.587693   8.182051   2.154705   1.086905   2.159540
    22  H    8.453611   8.983252   2.174597   1.084186   2.181824
    23  C    6.134869   6.890631   2.402810   2.391733   1.542893
    24  H    8.264952   9.013820   3.340064   2.191704   1.083332
    25  H    7.995231   8.663913   2.762881   2.156603   1.086699
    26  C    6.111799   6.906573   3.514861   3.694571   2.546611
    27  N    5.242975   5.875757   1.496743   2.390997   2.425962
    28  H    6.678604   7.112374   1.085008   2.156220   2.774552
    29  H    6.165718   6.558343   1.082447   2.194407   3.338860
    30  H    6.092958   6.908318   3.102279   2.902569   2.172422
    31  H    4.724567   5.371300   2.056326   2.860917   3.080612
    32  O    5.494744   6.228803   3.785083   4.371918   3.465523
    33  O    7.093594   7.938256   4.626228   4.481792   3.072686
    34  H    7.641305   8.505759   4.741836   4.301559   2.835683
    35  Cu   4.325112   4.871204   3.026629   4.227028   4.024006
    36  Cl   5.009978   5.339232   4.979520   6.173768   5.838995
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.761713   0.000000
    23  C    2.780196   3.356414   0.000000
    24  H    2.440451   2.692137   2.187958   0.000000
    25  H    3.044106   2.424849   2.177795   1.759733   0.000000
    26  C    4.241900   4.509743   1.502570   3.073622   2.618861
    27  N    2.802280   3.340039   1.484162   3.326370   2.936321
    28  H    3.041050   2.419591   2.948420   3.822984   2.733162
    29  H    2.436175   2.704729   3.268475   4.204918   3.816354
    30  H    2.889629   3.930890   1.086469   2.374356   3.027977
    31  H    2.903165   3.873431   2.026535   3.805215   3.787769
    32  O    5.015575   5.139696   2.381384   4.172111   3.357824
    33  O    4.967193   5.206586   2.426482   3.200648   3.038698
    34  H    4.652805   5.004435   2.472806   2.643896   2.970151
    35  Cu   4.828189   4.975978   2.956937   4.979419   4.071146
    36  Cl   6.930527   6.728509   4.942930   6.791647   5.543156
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.434880   0.000000
    28  H    3.698732   2.113710   0.000000
    29  H    4.437010   2.120130   1.760376   0.000000
    30  H    2.106266   2.112723   3.854028   3.763070   0.000000
    31  H    3.059548   1.009245   2.885414   2.235660   2.147388
    32  O    1.219822   2.657066   3.744402   4.618443   3.062195
    33  O    1.302808   3.655371   4.803541   5.591452   2.702773
    34  H    1.907301   3.898015   5.050775   5.694594   2.508204
    35  Cu   2.778965   2.075813   2.923634   3.488470   3.661494
    36  Cl   4.242357   4.287317   4.485575   5.428925   5.717897
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.303736   0.000000
    33  O    4.208499   2.171004   0.000000
    34  H    4.369704   2.998152   0.960743   0.000000
    35  Cu   2.561801   2.008807   4.021811   4.678455   0.000000
    36  Cl   4.823738   3.075155   5.186595   6.049171   2.265593
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.603846    1.865607    0.661956
      2          6           0        2.186883    1.587468    1.205018
      3          6           0        3.794401    0.884088   -0.516683
      4          1           0        4.344549    1.702890    1.436605
      5          1           0        3.700953    2.890904    0.323720
      6          6           0        2.611884   -0.069262   -0.349852
      7          1           0        4.747535    0.368830   -0.472038
      8          1           0        3.732225    1.406143   -1.467526
      9          7           0        1.517307    0.779217    0.157079
     10          1           0        1.609679    2.482664    1.396845
     11          1           0        2.214327    0.990173    2.107846
     12          1           0        1.281895    1.420502   -0.591029
     13          6           0        2.104406   -0.884417   -1.511036
     14          1           0        2.835915   -0.791626    0.434187
     15          8           0        0.925401   -1.131487   -1.622615
     16          8           0        2.967063   -1.372978   -2.374822
     17          1           0        3.871979   -1.106932   -2.199517
     18          6           0       -1.664312    2.217424    0.036116
     19          6           0       -3.106347    2.552996   -0.300742
     20          6           0       -3.792880    1.195967   -0.206050
     21          1           0       -3.179410    2.947021   -1.311073
     22          1           0       -3.529533    3.280185    0.383049
     23          6           0       -2.741516    0.246335   -0.817076
     24          1           0       -4.732084    1.151586   -0.744134
     25          1           0       -3.981201    0.940710    0.833322
     26          6           0       -2.737418   -1.121600   -0.195421
     27          7           0       -1.419496    0.885245   -0.600754
     28          1           0       -1.532436    2.122981    1.108931
     29          1           0       -0.945791    2.935078   -0.338574
     30          1           0       -2.917930    0.126532   -1.882412
     31          1           0       -1.006653    1.031835   -1.509956
     32          8           0       -1.767227   -1.547868    0.408724
     33          8           0       -3.795467   -1.875493   -0.292818
     34          1           0       -4.509642   -1.482319   -0.801144
     35         29           0       -0.143834   -0.365643    0.456112
     36         17           0        0.781782   -1.581752    2.128603
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5115699      0.2358989      0.2177812
 Leave Link  202 at Fri Mar 25 13:50:10 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2158.6507070000 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2568
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.45D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     178
 GePol: Fraction of low-weight points (<1% of avg)   =       6.93%
 GePol: Cavity surface area                          =    339.871 Ang**2
 GePol: Cavity volume                                =    370.387 Ang**3
 Leave Link  301 at Fri Mar 25 13:50:11 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.33D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  2.22D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   481   481   481   481   481 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Fri Mar 25 13:50:17 2022, MaxMem=  1073741824 cpu:        12.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Mar 25 13:50:18 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84812541805    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Fri Mar 25 13:50:42 2022, MaxMem=  1073741824 cpu:        45.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19783872.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2541.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.62D-15 for    797    384.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2541.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.79D-10 for   2196   2146.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.78D-15 for    622.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.35D-15 for   1663   1103.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for     10.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.98D-16 for   2555   2534.
 E= -2899.61926684727    
 DIIS: error= 5.21D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2899.61926684727     IErMin= 1 ErrMin= 5.21D-02
 ErrMax= 5.21D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D+01 BMatP= 2.09D+01
 IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.348 Goal=   None    Shift=    0.000
 Gap=     1.781 Goal=   None    Shift=    0.000
 GapD=   -0.348 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=9.80D-01 MaxDP=1.56D+02              OVMax= 9.17D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.22D-02    CP:  1.75D+00
 E= -2900.39183792036     Delta-E=       -0.772571073085 Rises=F Damp=T
 DIIS: error= 4.10D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.39183792036     IErMin= 2 ErrMin= 4.10D-02
 ErrMax= 4.10D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D+00 BMatP= 2.09D+01
 IDIUse=3 WtCom= 5.90D-01 WtEn= 4.10D-01
 Coeff-Com: -0.178D+01 0.278D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D+01 0.205D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.045 Goal=   None    Shift=    0.000
 RMSDP=1.10D-01 MaxDP=1.53D+01 DE=-7.73D-01 OVMax= 5.94D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.51D-02    CP:  1.20D+00  1.67D+00
 E= -2900.72448834642     Delta-E=       -0.332650426069 Rises=F Damp=F
 DIIS: error= 5.09D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.72448834642     IErMin= 2 ErrMin= 4.10D-02
 ErrMax= 5.09D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D+01 BMatP= 8.93D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.394D+00 0.103D-01 0.596D+00
 Coeff:      0.394D+00 0.103D-01 0.596D+00
 Gap=     0.252 Goal=   None    Shift=    0.000
 Gap=     0.063 Goal=   None    Shift=    0.000
 RMSDP=1.40D-01 MaxDP=2.34D+01 DE=-3.33D-01 OVMax= 5.81D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.41D-02    CP:  4.98D-01  2.37D-01  3.30D-01
 E= -2902.25307716587     Delta-E=       -1.528588819443 Rises=F Damp=F
 DIIS: error= 1.09D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.25307716587     IErMin= 4 ErrMin= 1.09D-02
 ErrMax= 1.09D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-01 BMatP= 8.93D+00
 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
 Coeff-Com: -0.448D+00 0.638D+00 0.846D-01 0.725D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.399D+00 0.569D+00 0.754D-01 0.755D+00
 Gap=     0.354 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=1.40D-02 MaxDP=1.68D+00 DE=-1.53D+00 OVMax= 5.37D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.68D-03    CP:  4.57D-01  3.64D-01  4.42D-01  8.61D-01
 E= -2902.29915545092     Delta-E=       -0.046078285055 Rises=F Damp=F
 DIIS: error= 4.18D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.29915545092     IErMin= 5 ErrMin= 4.18D-03
 ErrMax= 4.18D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 5.68D-01
 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.18D-02
 Coeff-Com: -0.120D+00 0.159D+00 0.130D-01 0.396D+00 0.552D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.949D-01 0.905D+00
 Coeff:     -0.115D+00 0.152D+00 0.125D-01 0.384D+00 0.567D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=4.21D-03 MaxDP=4.79D-01 DE=-4.61D-02 OVMax= 4.61D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.84D-03    CP:  4.67D-01  3.34D-01  4.18D-01  9.42D-01  1.06D+00
 E= -2902.31633777391     Delta-E=       -0.017182322986 Rises=F Damp=F
 DIIS: error= 1.27D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31633777391     IErMin= 6 ErrMin= 1.27D-03
 ErrMax= 1.27D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-03 BMatP= 1.29D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02
 Coeff-Com: -0.323D-02 0.191D-02 0.154D-02 0.123D-01 0.156D+00 0.831D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.319D-02 0.188D-02 0.152D-02 0.122D-01 0.155D+00 0.833D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.69D-03 MaxDP=7.67D-01 DE=-1.72D-02 OVMax= 1.91D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.01D-03    CP:  4.77D-01  3.69D-01  4.51D-01  9.23D-01  1.15D+00
                    CP:  1.33D+00
 E= -2902.31881078099     Delta-E=       -0.002473007080 Rises=F Damp=F
 DIIS: error= 6.37D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31881078099     IErMin= 7 ErrMin= 6.37D-04
 ErrMax= 6.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 8.43D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.37D-03
 Coeff-Com:  0.520D-02-0.704D-02 0.268D-02-0.798D-01-0.747D-01 0.331D+00
 Coeff-Com:  0.823D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.516D-02-0.700D-02 0.266D-02-0.793D-01-0.742D-01 0.329D+00
 Coeff:      0.824D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.29D-03 MaxDP=1.60D-01 DE=-2.47D-03 OVMax= 1.70D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.99D-04    CP:  4.76D-01  3.82D-01  4.63D-01  9.10D-01  1.17D+00
                    CP:  1.43D+00  1.18D+00
 E= -2902.31969036963     Delta-E=       -0.000879588645 Rises=F Damp=F
 DIIS: error= 2.37D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31969036963     IErMin= 8 ErrMin= 2.37D-04
 ErrMax= 2.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-04 BMatP= 2.54D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03
 Coeff-Com: -0.212D-02 0.271D-02 0.342D-02-0.160D-01-0.394D-01-0.672D-01
 Coeff-Com:  0.241D+00 0.878D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.212D-02 0.270D-02 0.341D-02-0.160D-01-0.393D-01-0.670D-01
 Coeff:      0.240D+00 0.878D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.85D-04 MaxDP=1.05D-01 DE=-8.80D-04 OVMax= 8.62D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.82D-04    CP:  4.77D-01  3.88D-01  4.70D-01  9.03D-01  1.15D+00
                    CP:  1.43D+00  1.30D+00  1.26D+00
 E= -2902.31984769498     Delta-E=       -0.000157325347 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31984769498     IErMin= 9 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 4.10D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com: -0.364D-02 0.470D-02 0.203D-02 0.504D-02-0.351D-02-0.854D-01
 Coeff-Com: -0.329D-01 0.349D+00 0.765D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.364D-02 0.469D-02 0.203D-02 0.503D-02-0.350D-02-0.852D-01
 Coeff:     -0.329D-01 0.348D+00 0.765D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.82D-04 MaxDP=6.97D-02 DE=-1.57D-04 OVMax= 3.43D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.02D-05    CP:  4.77D-01  3.92D-01  4.74D-01  8.97D-01  1.13D+00
                    CP:  1.41D+00  1.35D+00  1.43D+00  1.48D+00
 E= -2902.31988259987     Delta-E=       -0.000034904889 Rises=F Damp=F
 DIIS: error= 5.67D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31988259987     IErMin=10 ErrMin= 5.67D-05
 ErrMax= 5.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.843D-03 0.975D-03 0.273D-03 0.334D-02 0.747D-02-0.906D-02
 Coeff-Com: -0.599D-01-0.908D-01 0.188D+00 0.961D+00
 Coeff:     -0.843D-03 0.975D-03 0.273D-03 0.334D-02 0.747D-02-0.906D-02
 Coeff:     -0.599D-01-0.908D-01 0.188D+00 0.961D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.61D-04 MaxDP=5.09D-02 DE=-3.49D-05 OVMax= 1.98D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.24D-05    CP:  4.77D-01  3.94D-01  4.76D-01  8.94D-01  1.11D+00
                    CP:  1.39D+00  1.37D+00  1.54D+00  1.87D+00  1.59D+00
 E= -2902.31988969073     Delta-E=       -0.000007090865 Rises=F Damp=F
 DIIS: error= 1.57D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31988969073     IErMin=11 ErrMin= 1.57D-05
 ErrMax= 1.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 1.91D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.414D-03-0.622D-03-0.998D-04 0.189D-03 0.257D-02 0.855D-02
 Coeff-Com: -0.127D-01-0.692D-01-0.561D-01 0.301D+00 0.826D+00
 Coeff:      0.414D-03-0.622D-03-0.998D-04 0.189D-03 0.257D-02 0.855D-02
 Coeff:     -0.127D-01-0.692D-01-0.561D-01 0.301D+00 0.826D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.95D-05 MaxDP=1.35D-02 DE=-7.09D-06 OVMax= 6.28D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  4.77D-01  3.94D-01  4.76D-01  8.94D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.56D+00  1.99D+00  1.81D+00
                    CP:  1.04D+00
 E= -2902.31989088132     Delta-E=       -0.000001190585 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31989088132     IErMin=12 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-07 BMatP= 1.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-04-0.314D-04-0.552D-04-0.513D-03-0.804D-03 0.321D-02
 Coeff-Com:  0.101D-01 0.848D-02-0.473D-01-0.132D+00 0.135D+00 0.102D+01
 Coeff:      0.464D-04-0.314D-04-0.552D-04-0.513D-03-0.804D-03 0.321D-02
 Coeff:      0.101D-01 0.848D-02-0.473D-01-0.132D+00 0.135D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.71D-05 MaxDP=6.31D-03 DE=-1.19D-06 OVMax= 6.63D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.57D-06    CP:  4.77D-01  3.94D-01  4.76D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.56D+00  2.04D+00  1.96D+00
                    CP:  1.16D+00  1.37D+00
 E= -2902.31989161493     Delta-E=       -0.000000733616 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31989161493     IErMin=13 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 4.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.426D-04 0.768D-04 0.563D-05-0.128D-04-0.794D-03-0.240D-02
 Coeff-Com:  0.334D-02 0.191D-01 0.182D-01-0.875D-01-0.252D+00-0.151D-01
 Coeff-Com:  0.132D+01
 Coeff:     -0.426D-04 0.768D-04 0.563D-05-0.128D-04-0.794D-03-0.240D-02
 Coeff:      0.334D-02 0.191D-01 0.182D-01-0.875D-01-0.252D+00-0.151D-01
 Coeff:      0.132D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=2.32D-03 DE=-7.34D-07 OVMax= 8.09D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.28D-06    CP:  4.77D-01  3.94D-01  4.76D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.56D+00  2.05D+00  2.03D+00
                    CP:  1.23D+00  1.71D+00  1.75D+00
 E= -2902.31989229383     Delta-E=       -0.000000678897 Rises=F Damp=F
 DIIS: error= 8.68D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31989229383     IErMin=14 ErrMin= 8.68D-06
 ErrMax= 8.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 2.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-04 0.544D-05 0.290D-04 0.399D-03 0.548D-03-0.208D-02
 Coeff-Com: -0.754D-02-0.735D-02 0.338D-01 0.935D-01-0.977D-01-0.706D+00
 Coeff-Com:  0.255D-01 0.167D+01
 Coeff:     -0.147D-04 0.544D-05 0.290D-04 0.399D-03 0.548D-03-0.208D-02
 Coeff:     -0.754D-02-0.735D-02 0.338D-01 0.935D-01-0.977D-01-0.706D+00
 Coeff:      0.255D-01 0.167D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=2.22D-03 DE=-6.79D-07 OVMax= 1.16D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.21D-06    CP:  4.77D-01  3.94D-01  4.76D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.56D+00  2.06D+00  2.07D+00
                    CP:  1.22D+00  2.09D+00  2.92D+00  2.40D+00
 E= -2902.31989298957     Delta-E=       -0.000000695743 Rises=F Damp=F
 DIIS: error= 5.69D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31989298957     IErMin=15 ErrMin= 5.69D-06
 ErrMax= 5.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-08 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.731D-05-0.121D-04 0.188D-04 0.159D-03 0.797D-03 0.824D-03
 Coeff-Com: -0.562D-02-0.170D-01-0.130D-03 0.100D+00 0.142D+00-0.292D+00
 Coeff-Com: -0.932D+00 0.678D+00 0.132D+01
 Coeff:     -0.731D-05-0.121D-04 0.188D-04 0.159D-03 0.797D-03 0.824D-03
 Coeff:     -0.562D-02-0.170D-01-0.130D-03 0.100D+00 0.142D+00-0.292D+00
 Coeff:     -0.932D+00 0.678D+00 0.132D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=2.59D-03 DE=-6.96D-07 OVMax= 1.16D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.72D-06    CP:  4.77D-01  3.94D-01  4.76D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.55D+00  2.06D+00  2.11D+00
                    CP:  1.20D+00  2.36D+00  3.00D+00  3.00D+00  2.05D+00
 E= -2902.31989337965     Delta-E=       -0.000000390080 Rises=F Damp=F
 DIIS: error= 2.33D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31989337965     IErMin=16 ErrMin= 2.33D-06
 ErrMax= 2.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 8.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.925D-05 0.810D-05-0.677D-05-0.125D-03 0.148D-03 0.117D-02
 Coeff-Com:  0.543D-03-0.436D-02-0.129D-01 0.686D-02 0.966D-01 0.127D+00
 Coeff-Com: -0.341D+00-0.356D+00 0.472D+00 0.101D+01
 Coeff:     -0.925D-05 0.810D-05-0.677D-05-0.125D-03 0.148D-03 0.117D-02
 Coeff:      0.543D-03-0.436D-02-0.129D-01 0.686D-02 0.966D-01 0.127D+00
 Coeff:     -0.341D+00-0.356D+00 0.472D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.19D-06 MaxDP=2.01D-03 DE=-3.90D-07 OVMax= 5.13D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.41D-06    CP:  4.77D-01  3.94D-01  4.76D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.55D+00  2.06D+00  2.13D+00
                    CP:  1.19D+00  2.47D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.56D+00
 E= -2902.31989345765     Delta-E=       -0.000000077994 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31989345765     IErMin=17 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-09 BMatP= 2.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-05 0.887D-05-0.773D-05-0.547D-04-0.174D-03 0.129D-03
 Coeff-Com:  0.190D-02 0.403D-02-0.365D-02-0.274D-01-0.769D-02 0.136D+00
 Coeff-Com:  0.158D+00-0.350D+00-0.231D+00 0.397D+00 0.922D+00
 Coeff:     -0.241D-05 0.887D-05-0.773D-05-0.547D-04-0.174D-03 0.129D-03
 Coeff:      0.190D-02 0.403D-02-0.365D-02-0.274D-01-0.769D-02 0.136D+00
 Coeff:      0.158D+00-0.350D+00-0.231D+00 0.397D+00 0.922D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=4.26D-04 DE=-7.80D-08 OVMax= 1.80D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.15D-07    CP:  4.77D-01  3.94D-01  4.76D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.55D+00  2.06D+00  2.13D+00
                    CP:  1.18D+00  2.52D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.76D+00  1.25D+00
 E= -2902.31989347304     Delta-E=       -0.000000015394 Rises=F Damp=F
 DIIS: error= 9.13D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.31989347304     IErMin=18 ErrMin= 9.13D-07
 ErrMax= 9.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 9.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.845D-05-0.813D-05-0.221D-05 0.235D-04-0.101D-03-0.248D-03
 Coeff-Com:  0.382D-03 0.225D-02 0.221D-02-0.960D-02-0.264D-01 0.971D-02
 Coeff-Com:  0.124D+00-0.699D-02-0.184D+00-0.148D+00 0.278D+00 0.959D+00
 Coeff:      0.845D-05-0.813D-05-0.221D-05 0.235D-04-0.101D-03-0.248D-03
 Coeff:      0.382D-03 0.225D-02 0.221D-02-0.960D-02-0.264D-01 0.971D-02
 Coeff:      0.124D+00-0.699D-02-0.184D+00-0.148D+00 0.278D+00 0.959D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=2.38D-04 DE=-1.54D-08 OVMax= 5.12D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.53D-07    CP:  4.77D-01  3.94D-01  4.76D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.55D+00  2.06D+00  2.13D+00
                    CP:  1.18D+00  2.55D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00  1.31D+00  1.38D+00
 E= -2902.31989347735     Delta-E=       -0.000000004313 Rises=F Damp=F
 DIIS: error= 8.01D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.31989347735     IErMin=19 ErrMin= 8.01D-07
 ErrMax= 8.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 3.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.486D-05-0.729D-05 0.226D-05 0.220D-04 0.155D-04-0.105D-03
 Coeff-Com: -0.465D-03-0.582D-03 0.161D-02 0.478D-02-0.750D-02-0.382D-01
 Coeff-Com: -0.675D-02 0.112D+00 0.861D-02-0.183D+00-0.218D+00 0.313D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.486D-05-0.729D-05 0.226D-05 0.220D-04 0.155D-04-0.105D-03
 Coeff:     -0.465D-03-0.582D-03 0.161D-02 0.478D-02-0.750D-02-0.382D-01
 Coeff:     -0.675D-02 0.112D+00 0.861D-02-0.183D+00-0.218D+00 0.313D+00
 Coeff:      0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=2.42D-04 DE=-4.31D-09 OVMax= 3.57D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.01D-07    CP:  4.77D-01  3.94D-01  4.76D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.55D+00  2.06D+00  2.14D+00
                    CP:  1.18D+00  2.56D+00  3.00D+00  3.00D+00  2.98D+00
                    CP:  1.83D+00  1.29D+00  1.52D+00  1.44D+00
 E= -2902.31989347966     Delta-E=       -0.000000002301 Rises=F Damp=F
 DIIS: error= 6.54D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31989347966     IErMin=20 ErrMin= 6.54D-07
 ErrMax= 6.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-10 BMatP= 1.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.609D-05 0.717D-05 0.172D-05-0.148D-04 0.351D-04 0.983D-04
 Coeff-Com: -0.160D-03-0.912D-03-0.883D-03 0.342D-02 0.792D-02-0.731D-02
 Coeff-Com: -0.409D-01 0.168D-01 0.622D-01 0.271D-01-0.138D+00-0.327D+00
 Coeff-Com:  0.208D+00 0.119D+01
 Coeff:     -0.609D-05 0.717D-05 0.172D-05-0.148D-04 0.351D-04 0.983D-04
 Coeff:     -0.160D-03-0.912D-03-0.883D-03 0.342D-02 0.792D-02-0.731D-02
 Coeff:     -0.409D-01 0.168D-01 0.622D-01 0.271D-01-0.138D+00-0.327D+00
 Coeff:      0.208D+00 0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=2.11D-04 DE=-2.30D-09 OVMax= 3.10D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.31989348111     Delta-E=       -0.000000001451 Rises=F Damp=F
 DIIS: error= 5.67D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31989348111     IErMin=20 ErrMin= 5.67D-07
 ErrMax= 5.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 7.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-06-0.120D-05-0.509D-05-0.865D-05 0.209D-04 0.258D-03
 Coeff-Com:  0.556D-03-0.444D-03-0.246D-02 0.376D-02 0.208D-01 0.824D-02
 Coeff-Com: -0.688D-01-0.112D-01 0.111D+00 0.162D+00-0.180D+00-0.725D+00
 Coeff-Com: -0.172D+00 0.185D+01
 Coeff:      0.180D-06-0.120D-05-0.509D-05-0.865D-05 0.209D-04 0.258D-03
 Coeff:      0.556D-03-0.444D-03-0.246D-02 0.376D-02 0.208D-01 0.824D-02
 Coeff:     -0.688D-01-0.112D-01 0.111D+00 0.162D+00-0.180D+00-0.725D+00
 Coeff:     -0.172D+00 0.185D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.19D-07 MaxDP=8.68D-05 DE=-1.45D-09 OVMax= 4.33D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.80D-07    CP:  1.00D+00
 E= -2902.31989348290     Delta-E=       -0.000000001795 Rises=F Damp=F
 DIIS: error= 3.54D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31989348290     IErMin=20 ErrMin= 3.54D-07
 ErrMax= 3.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 4.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-05 0.990D-05-0.113D-04-0.455D-04 0.108D-03 0.480D-03
 Coeff-Com:  0.367D-03-0.156D-02-0.145D-02 0.807D-02 0.144D-01-0.263D-01
 Coeff-Com: -0.232D-01 0.276D-01 0.101D+00 0.754D-01-0.321D+00-0.582D+00
 Coeff-Com:  0.555D+00 0.117D+01
 Coeff:     -0.154D-05 0.990D-05-0.113D-04-0.455D-04 0.108D-03 0.480D-03
 Coeff:      0.367D-03-0.156D-02-0.145D-02 0.807D-02 0.144D-01-0.263D-01
 Coeff:     -0.232D-01 0.276D-01 0.101D+00 0.754D-01-0.321D+00-0.582D+00
 Coeff:      0.555D+00 0.117D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.26D-07 MaxDP=1.33D-04 DE=-1.80D-09 OVMax= 2.95D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.29D-07    CP:  1.00D+00  1.76D+00
 E= -2902.31989348362     Delta-E=       -0.000000000717 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31989348362     IErMin=20 ErrMin= 2.12D-07
 ErrMax= 2.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-11 BMatP= 1.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-05 0.134D-05 0.103D-04-0.106D-03-0.358D-03-0.828D-05
 Coeff-Com:  0.814D-03-0.165D-02-0.826D-02-0.396D-02 0.329D-01 0.376D-02
 Coeff-Com: -0.558D-01-0.863D-01 0.114D+00 0.407D+00 0.652D-01-0.116D+01
 Coeff-Com:  0.139D+00 0.155D+01
 Coeff:      0.124D-05 0.134D-05 0.103D-04-0.106D-03-0.358D-03-0.828D-05
 Coeff:      0.814D-03-0.165D-02-0.826D-02-0.396D-02 0.329D-01 0.376D-02
 Coeff:     -0.558D-01-0.863D-01 0.114D+00 0.407D+00 0.652D-01-0.116D+01
 Coeff:      0.139D+00 0.155D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.52D-07 MaxDP=1.74D-04 DE=-7.17D-10 OVMax= 2.63D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.83D-07    CP:  1.00D+00  2.39D+00  2.01D+00
 E= -2902.31989348396     Delta-E=       -0.000000000341 Rises=F Damp=F
 DIIS: error= 6.62D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31989348396     IErMin=20 ErrMin= 6.62D-08
 ErrMax= 6.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 7.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.594D-05 0.139D-04-0.735D-04-0.222D-03-0.423D-04 0.740D-03
 Coeff-Com: -0.266D-03-0.430D-02-0.268D-02 0.139D-01 0.384D-02-0.211D-01
 Coeff-Com: -0.385D-01 0.183D-01 0.164D+00 0.123D+00-0.378D+00-0.226D+00
 Coeff-Com:  0.323D+00 0.102D+01
 Coeff:      0.594D-05 0.139D-04-0.735D-04-0.222D-03-0.423D-04 0.740D-03
 Coeff:     -0.266D-03-0.430D-02-0.268D-02 0.139D-01 0.384D-02-0.211D-01
 Coeff:     -0.385D-01 0.183D-01 0.164D+00 0.123D+00-0.378D+00-0.226D+00
 Coeff:      0.323D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.85D-05 DE=-3.41D-10 OVMax= 7.82D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.54D-08    CP:  1.00D+00  2.53D+00  2.14D+00  1.17D+00
 E= -2902.31989348402     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 2.58D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31989348402     IErMin=20 ErrMin= 2.58D-08
 ErrMax= 2.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-12 BMatP= 1.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.513D-05 0.172D-04 0.103D-03 0.337D-04-0.153D-03 0.139D-03
 Coeff-Com:  0.156D-02 0.183D-02-0.760D-02-0.125D-02 0.126D-01 0.200D-01
 Coeff-Com: -0.342D-01-0.903D-01 0.142D-01 0.294D+00-0.132D+00-0.465D+00
 Coeff-Com:  0.359D+00 0.103D+01
 Coeff:     -0.513D-05 0.172D-04 0.103D-03 0.337D-04-0.153D-03 0.139D-03
 Coeff:      0.156D-02 0.183D-02-0.760D-02-0.125D-02 0.126D-01 0.200D-01
 Coeff:     -0.342D-01-0.903D-01 0.142D-01 0.294D+00-0.132D+00-0.465D+00
 Coeff:      0.359D+00 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.75D-08 MaxDP=8.98D-06 DE=-5.73D-11 OVMax= 3.56D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.74D-08    CP:  1.00D+00  2.58D+00  2.16D+00  1.14D+00  1.51D+00
 E= -2902.31989348400     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 7.22D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.31989348402     IErMin=20 ErrMin= 7.22D-09
 ErrMax= 7.22D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-13 BMatP= 5.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-04 0.294D-04-0.492D-06-0.459D-04 0.302D-03 0.741D-03
 Coeff-Com: -0.177D-03-0.290D-02 0.224D-04 0.518D-02 0.836D-02-0.901D-02
 Coeff-Com: -0.401D-01-0.164D-01 0.110D+00 0.106D-01-0.125D+00-0.116D+00
 Coeff-Com:  0.158D+00 0.102D+01
 Coeff:      0.105D-04 0.294D-04-0.492D-06-0.459D-04 0.302D-03 0.741D-03
 Coeff:     -0.177D-03-0.290D-02 0.224D-04 0.518D-02 0.836D-02-0.901D-02
 Coeff:     -0.401D-01-0.164D-01 0.110D+00 0.106D-01-0.125D+00-0.116D+00
 Coeff:      0.158D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.98D-08 MaxDP=9.51D-06 DE= 1.36D-11 OVMax= 7.83D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.94D-08    CP:  1.00D+00  2.59D+00  2.14D+00  1.18D+00  1.40D+00
                    CP:  1.39D+00
 E= -2902.31989348396     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 3.51D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.31989348402     IErMin=20 ErrMin= 3.51D-09
 ErrMax= 3.51D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 6.08D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-05-0.290D-05-0.200D-05 0.496D-04 0.134D-04-0.217D-03
 Coeff-Com:  0.173D-03 0.653D-04-0.119D-03-0.229D-03 0.162D-02 0.660D-03
 Coeff-Com: -0.475D-02-0.971D-02 0.169D-01 0.304D-01-0.617D-01-0.107D+00
 Coeff-Com:  0.170D+00 0.964D+00
 Coeff:     -0.501D-05-0.290D-05-0.200D-05 0.496D-04 0.134D-04-0.217D-03
 Coeff:      0.173D-03 0.653D-04-0.119D-03-0.229D-03 0.162D-02 0.660D-03
 Coeff:     -0.475D-02-0.971D-02 0.169D-01 0.304D-01-0.617D-01-0.107D+00
 Coeff:      0.170D+00 0.964D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=4.57D-06 DE= 4.73D-11 OVMax= 1.72D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.71D-09    CP:  1.00D+00  2.58D+00  2.10D+00  1.17D+00  1.42D+00
                    CP:  1.49D+00  1.30D+00
 E= -2902.31989348413     Delta-E=       -0.000000000170 Rises=F Damp=F
 DIIS: error= 2.31D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31989348413     IErMin=20 ErrMin= 2.31D-09
 ErrMax= 2.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-14 BMatP= 1.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.294D-05-0.221D-04-0.373D-04 0.161D-04 0.521D-04 0.207D-03
 Coeff-Com: -0.810D-04-0.500D-03-0.806D-03 0.130D-02 0.468D-02 0.144D-02
 Coeff-Com: -0.161D-01 0.195D-02 0.231D-01 0.399D-02-0.461D-01-0.114D+00
 Coeff-Com:  0.263D+00 0.878D+00
 Coeff:     -0.294D-05-0.221D-04-0.373D-04 0.161D-04 0.521D-04 0.207D-03
 Coeff:     -0.810D-04-0.500D-03-0.806D-03 0.130D-02 0.468D-02 0.144D-02
 Coeff:     -0.161D-01 0.195D-02 0.231D-01 0.399D-02-0.461D-01-0.114D+00
 Coeff:      0.263D+00 0.878D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.62D-09 MaxDP=1.91D-06 DE=-1.70D-10 OVMax= 9.40D-08

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.38D-09    CP:  1.00D+00  2.58D+00  2.09D+00  1.16D+00  1.43D+00
                    CP:  1.56D+00  1.39D+00  1.04D+00
 E= -2902.31989348408     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 2.17D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.31989348413     IErMin=20 ErrMin= 2.17D-09
 ErrMax= 2.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-14 BMatP= 3.55D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.539D-05-0.223D-04-0.633D-05 0.596D-04 0.623D-04-0.653D-04
 Coeff-Com: -0.178D-03-0.158D-03 0.424D-03 0.123D-02 0.361D-03-0.420D-02
 Coeff-Com: -0.305D-04 0.506D-02 0.655D-02-0.392D-02-0.633D-01-0.783D-01
 Coeff-Com:  0.319D+00 0.818D+00
 Coeff:     -0.539D-05-0.223D-04-0.633D-05 0.596D-04 0.623D-04-0.653D-04
 Coeff:     -0.178D-03-0.158D-03 0.424D-03 0.123D-02 0.361D-03-0.420D-02
 Coeff:     -0.305D-04 0.506D-02 0.655D-02-0.392D-02-0.633D-01-0.783D-01
 Coeff:      0.319D+00 0.818D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.01D-09 MaxDP=6.96D-07 DE= 4.73D-11 OVMax= 7.91D-08

 Error on total polarization charges =  0.01521
 SCF Done:  E(UBHandHLYP) =  -2902.31989348     A.U. after   29 cycles
            NFock= 29  Conv=0.30D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892777451068D+03 PE=-1.117956202758D+04 EE= 3.225813976032D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Fri Mar 25 14:45:07 2022, MaxMem=  1073741824 cpu:      7524.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.13394386D+03


 **** Warning!!: The largest beta MO coefficient is  0.12824210D+03

 Leave Link  801 at Fri Mar 25 14:45:07 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Fri Mar 25 14:45:13 2022, MaxMem=  1073741824 cpu:         9.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Mar 25 14:45:14 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     244
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Mar 25 15:44:02 2022, MaxMem=  1073741824 cpu:      8679.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.54D+02 2.14D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.24D+01 5.01D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.14D-01 1.02D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.71D-03 3.94D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.39D-05 5.65D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 5.03D-07 4.28D-05.
    107 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.34D-09 3.19D-06.
     40 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 3.60D-11 3.96D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 2.52D-13 3.28D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 1.11D-14 9.05D-09.
      2 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 1.18D-14 1.19D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   803 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.09 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Mar 26 22:39:12 2022, MaxMem=  1073741824 cpu:     37698.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42351-102.75066 -39.82434 -34.88787 -34.88357
 Alpha  occ. eigenvalues --  -34.85282 -19.80301 -19.78917 -19.76124 -19.73468
 Alpha  occ. eigenvalues --  -14.88432 -14.88353 -10.79761 -10.78093 -10.68228
 Alpha  occ. eigenvalues --  -10.67128 -10.64628 -10.63987 -10.62334 -10.61721
 Alpha  occ. eigenvalues --  -10.60942 -10.60579  -9.82842  -7.47919  -7.47600
 Alpha  occ. eigenvalues --   -7.47572  -4.80544  -3.25423  -3.24571  -3.18342
 Alpha  occ. eigenvalues --   -1.32056  -1.29996  -1.22940  -1.20804  -1.11461
 Alpha  occ. eigenvalues --   -1.10902  -0.92482  -0.91166  -0.90068  -0.88781
 Alpha  occ. eigenvalues --   -0.87033  -0.79084  -0.77863  -0.75406  -0.74685
 Alpha  occ. eigenvalues --   -0.71611  -0.70799  -0.67358  -0.66666  -0.65250
 Alpha  occ. eigenvalues --   -0.64241  -0.61211  -0.59906  -0.59435  -0.59023
 Alpha  occ. eigenvalues --   -0.57571  -0.56920  -0.56823  -0.55490  -0.55251
 Alpha  occ. eigenvalues --   -0.54886  -0.54067  -0.53909  -0.53015  -0.52379
 Alpha  occ. eigenvalues --   -0.51978  -0.49359  -0.48286  -0.47406  -0.46525
 Alpha  occ. eigenvalues --   -0.46061  -0.45437  -0.44510  -0.44011  -0.43676
 Alpha  occ. eigenvalues --   -0.42976  -0.42766  -0.42167  -0.41317  -0.40803
 Alpha  occ. eigenvalues --   -0.39059  -0.38651  -0.34788  -0.34512  -0.34301
 Alpha virt. eigenvalues --   -0.00495   0.00338   0.01144   0.01527   0.02033
 Alpha virt. eigenvalues --    0.02132   0.02918   0.03032   0.03553   0.04320
 Alpha virt. eigenvalues --    0.04710   0.05267   0.05532   0.05732   0.06388
 Alpha virt. eigenvalues --    0.06526   0.07172   0.07520   0.08233   0.08484
 Alpha virt. eigenvalues --    0.08881   0.09156   0.09535   0.09889   0.10085
 Alpha virt. eigenvalues --    0.10541   0.10993   0.11101   0.11631   0.11851
 Alpha virt. eigenvalues --    0.12208   0.12811   0.13146   0.13520   0.13860
 Alpha virt. eigenvalues --    0.14493   0.14677   0.14962   0.15189   0.15455
 Alpha virt. eigenvalues --    0.15744   0.15878   0.16160   0.16536   0.16864
 Alpha virt. eigenvalues --    0.17270   0.17598   0.17833   0.17965   0.18124
 Alpha virt. eigenvalues --    0.18376   0.18596   0.18825   0.18930   0.19227
 Alpha virt. eigenvalues --    0.19712   0.19890   0.20324   0.20474   0.20923
 Alpha virt. eigenvalues --    0.20961   0.21512   0.21804   0.22274   0.22478
 Alpha virt. eigenvalues --    0.22755   0.23217   0.23326   0.24145   0.24333
 Alpha virt. eigenvalues --    0.24519   0.25348   0.25578   0.26238   0.27140
 Alpha virt. eigenvalues --    0.27435   0.27859   0.28483   0.28732   0.29613
 Alpha virt. eigenvalues --    0.29694   0.30134   0.30369   0.31091   0.31532
 Alpha virt. eigenvalues --    0.31702   0.32101   0.32561   0.32709   0.33034
 Alpha virt. eigenvalues --    0.33501   0.33675   0.34119   0.34166   0.34864
 Alpha virt. eigenvalues --    0.35178   0.35420   0.35692   0.36020   0.37002
 Alpha virt. eigenvalues --    0.37414   0.38230   0.38960   0.39196   0.39576
 Alpha virt. eigenvalues --    0.40224   0.40575   0.40869   0.41489   0.42299
 Alpha virt. eigenvalues --    0.42899   0.43305   0.44228   0.44511   0.44633
 Alpha virt. eigenvalues --    0.45167   0.45756   0.46560   0.46741   0.47670
 Alpha virt. eigenvalues --    0.47786   0.48609   0.48813   0.49394   0.50740
 Alpha virt. eigenvalues --    0.51087   0.52122   0.52641   0.55331   0.55990
 Alpha virt. eigenvalues --    0.56425   0.57317   0.58977   0.61374   0.62609
 Alpha virt. eigenvalues --    0.65456   0.67855   0.71811   0.73336   0.74648
 Alpha virt. eigenvalues --    0.76388   0.77454   0.77887   0.78433   0.79781
 Alpha virt. eigenvalues --    0.80539   0.80948   0.81150   0.81852   0.82529
 Alpha virt. eigenvalues --    0.82954   0.83150   0.83519   0.84504   0.84883
 Alpha virt. eigenvalues --    0.85899   0.86964   0.87016   0.88076   0.88619
 Alpha virt. eigenvalues --    0.90109   0.92659   0.93019   0.95873   0.97626
 Alpha virt. eigenvalues --    0.98223   0.99496   1.00127   1.00476   1.01778
 Alpha virt. eigenvalues --    1.02767   1.04146   1.05949   1.06946   1.07575
 Alpha virt. eigenvalues --    1.08141   1.08773   1.11169   1.11328   1.12573
 Alpha virt. eigenvalues --    1.12875   1.13651   1.14180   1.14411   1.14892
 Alpha virt. eigenvalues --    1.16151   1.16671   1.17841   1.19332   1.21080
 Alpha virt. eigenvalues --    1.22259   1.22858   1.23576   1.24094   1.24802
 Alpha virt. eigenvalues --    1.26129   1.26340   1.27571   1.29209   1.29425
 Alpha virt. eigenvalues --    1.30328   1.31464   1.32092   1.32763   1.34345
 Alpha virt. eigenvalues --    1.35924   1.36179   1.37485   1.39747   1.40338
 Alpha virt. eigenvalues --    1.42362   1.43254   1.45112   1.45952   1.46942
 Alpha virt. eigenvalues --    1.47200   1.49884   1.50102   1.51661   1.52645
 Alpha virt. eigenvalues --    1.55087   1.55580   1.56121   1.58163   1.59157
 Alpha virt. eigenvalues --    1.62649   1.63650   1.65751   1.66840   1.68088
 Alpha virt. eigenvalues --    1.70148   1.72081   1.72462   1.75218   1.76515
 Alpha virt. eigenvalues --    1.77850   1.78843   1.80006   1.80392   1.81887
 Alpha virt. eigenvalues --    1.82749   1.84602   1.86496   1.88208   1.89089
 Alpha virt. eigenvalues --    1.89148   1.91539   1.91912   1.92644   1.93579
 Alpha virt. eigenvalues --    1.95596   1.95701   1.96953   1.98166   1.99809
 Alpha virt. eigenvalues --    2.01498   2.02206   2.02637   2.04217   2.05365
 Alpha virt. eigenvalues --    2.06303   2.07669   2.08794   2.09552   2.11489
 Alpha virt. eigenvalues --    2.13243   2.13943   2.15384   2.17167   2.18171
 Alpha virt. eigenvalues --    2.18951   2.19169   2.20598   2.23557   2.25017
 Alpha virt. eigenvalues --    2.25172   2.26966   2.27126   2.30597   2.31372
 Alpha virt. eigenvalues --    2.34168   2.35713   2.36960   2.37073   2.39384
 Alpha virt. eigenvalues --    2.40671   2.41472   2.43374   2.43586   2.45737
 Alpha virt. eigenvalues --    2.46122   2.46977   2.47648   2.48289   2.49049
 Alpha virt. eigenvalues --    2.49711   2.51215   2.52371   2.53651   2.55302
 Alpha virt. eigenvalues --    2.55873   2.56691   2.57028   2.58535   2.58974
 Alpha virt. eigenvalues --    2.59450   2.60724   2.60821   2.62236   2.62936
 Alpha virt. eigenvalues --    2.65248   2.66673   2.67373   2.68852   2.68987
 Alpha virt. eigenvalues --    2.69404   2.69732   2.71101   2.71755   2.72233
 Alpha virt. eigenvalues --    2.72984   2.73569   2.75764   2.76205   2.76598
 Alpha virt. eigenvalues --    2.78537   2.81613   2.82034   2.85673   2.85898
 Alpha virt. eigenvalues --    2.86764   2.87809   2.88707   2.89029   2.90008
 Alpha virt. eigenvalues --    2.91397   2.93283   2.93469   2.95166   2.97573
 Alpha virt. eigenvalues --    2.98368   3.00565   3.02311   3.03007   3.05288
 Alpha virt. eigenvalues --    3.05340   3.07592   3.08577   3.09518   3.10586
 Alpha virt. eigenvalues --    3.12815   3.13932   3.18148   3.19437   3.22696
 Alpha virt. eigenvalues --    3.23216   3.26183   3.36495   3.38892   3.42947
 Alpha virt. eigenvalues --    3.44079   3.46423   3.47508   3.48299   3.52606
 Alpha virt. eigenvalues --    3.55213   3.56509   3.57595   3.63734   3.65550
 Alpha virt. eigenvalues --    3.67245   3.67991   3.69003   3.69688   3.72155
 Alpha virt. eigenvalues --    3.74631   3.78389   3.98074   4.11753   4.24579
 Alpha virt. eigenvalues --    4.51682   4.53131   4.53899   4.59693   4.61416
 Alpha virt. eigenvalues --    4.62202   4.63781   4.64485   4.66432   4.74451
 Alpha virt. eigenvalues --    4.80045   4.90275   4.92494   4.95634   4.98195
 Alpha virt. eigenvalues --    5.03449   5.11648  41.67405
  Beta  occ. eigenvalues -- -325.42313-102.74999 -39.79587 -34.85177 -34.85102
  Beta  occ. eigenvalues --  -34.84517 -19.80297 -19.78918 -19.75936 -19.73472
  Beta  occ. eigenvalues --  -14.88220 -14.88096 -10.79764 -10.78092 -10.68232
  Beta  occ. eigenvalues --  -10.67137 -10.64635 -10.63993 -10.62333 -10.61715
  Beta  occ. eigenvalues --  -10.60937 -10.60571  -9.82777  -7.47697  -7.47561
  Beta  occ. eigenvalues --   -7.47535  -4.74106  -3.16320  -3.15176  -3.15040
  Beta  occ. eigenvalues --   -1.31940  -1.29998  -1.22672  -1.20806  -1.11140
  Beta  occ. eigenvalues --   -1.10596  -0.92361  -0.91001  -0.90040  -0.88755
  Beta  occ. eigenvalues --   -0.86495  -0.78910  -0.77833  -0.75218  -0.74646
  Beta  occ. eigenvalues --   -0.71582  -0.70734  -0.67298  -0.65503  -0.65127
  Beta  occ. eigenvalues --   -0.62095  -0.60147  -0.59558  -0.58911  -0.57464
  Beta  occ. eigenvalues --   -0.56951  -0.55939  -0.55036  -0.54662  -0.53975
  Beta  occ. eigenvalues --   -0.53032  -0.52825  -0.51439  -0.50895  -0.50579
  Beta  occ. eigenvalues --   -0.49187  -0.48088  -0.47278  -0.46322  -0.46198
  Beta  occ. eigenvalues --   -0.45361  -0.44314  -0.43957  -0.43667  -0.43035
  Beta  occ. eigenvalues --   -0.42859  -0.41937  -0.41202  -0.40703  -0.39938
  Beta  occ. eigenvalues --   -0.38269  -0.37659  -0.34299  -0.34173
  Beta virt. eigenvalues --   -0.04049  -0.00473   0.00363   0.01150   0.01539
  Beta virt. eigenvalues --    0.02043   0.02168   0.02969   0.03051   0.03558
  Beta virt. eigenvalues --    0.04362   0.04718   0.05274   0.05544   0.05736
  Beta virt. eigenvalues --    0.06412   0.06532   0.07212   0.07545   0.08241
  Beta virt. eigenvalues --    0.08515   0.08886   0.09163   0.09551   0.09887
  Beta virt. eigenvalues --    0.10097   0.10618   0.11015   0.11127   0.11669
  Beta virt. eigenvalues --    0.11868   0.12237   0.12858   0.13151   0.13529
  Beta virt. eigenvalues --    0.13971   0.14536   0.14696   0.14979   0.15228
  Beta virt. eigenvalues --    0.15476   0.15812   0.15921   0.16199   0.16565
  Beta virt. eigenvalues --    0.16923   0.17280   0.17616   0.17848   0.17975
  Beta virt. eigenvalues --    0.18146   0.18403   0.18614   0.18854   0.18951
  Beta virt. eigenvalues --    0.19254   0.19717   0.19910   0.20350   0.20504
  Beta virt. eigenvalues --    0.20936   0.20981   0.21537   0.21815   0.22331
  Beta virt. eigenvalues --    0.22496   0.22814   0.23252   0.23357   0.24173
  Beta virt. eigenvalues --    0.24350   0.24541   0.25403   0.25621   0.26302
  Beta virt. eigenvalues --    0.27186   0.27493   0.27873   0.28559   0.28769
  Beta virt. eigenvalues --    0.29652   0.29732   0.30195   0.30397   0.31128
  Beta virt. eigenvalues --    0.31566   0.31748   0.32138   0.32586   0.32762
  Beta virt. eigenvalues --    0.33079   0.33523   0.33704   0.34142   0.34188
  Beta virt. eigenvalues --    0.34914   0.35214   0.35474   0.35738   0.36065
  Beta virt. eigenvalues --    0.37069   0.37482   0.38265   0.39008   0.39270
  Beta virt. eigenvalues --    0.39642   0.40266   0.40632   0.41099   0.41525
  Beta virt. eigenvalues --    0.42360   0.42943   0.43329   0.44289   0.44547
  Beta virt. eigenvalues --    0.44698   0.45187   0.45829   0.46591   0.46770
  Beta virt. eigenvalues --    0.47701   0.47850   0.48651   0.48886   0.49487
  Beta virt. eigenvalues --    0.50843   0.51124   0.52179   0.52686   0.55384
  Beta virt. eigenvalues --    0.56112   0.56516   0.57452   0.59154   0.61527
  Beta virt. eigenvalues --    0.62777   0.65893   0.68059   0.71954   0.73371
  Beta virt. eigenvalues --    0.74747   0.76515   0.77500   0.77906   0.78465
  Beta virt. eigenvalues --    0.79881   0.80570   0.80995   0.81241   0.81921
  Beta virt. eigenvalues --    0.82586   0.83003   0.83183   0.83611   0.84533
  Beta virt. eigenvalues --    0.84912   0.86000   0.87010   0.87042   0.88126
  Beta virt. eigenvalues --    0.88683   0.90209   0.92921   0.93279   0.95914
  Beta virt. eigenvalues --    0.97716   0.98311   0.99567   1.00198   1.00550
  Beta virt. eigenvalues --    1.01881   1.02974   1.04265   1.06076   1.07121
  Beta virt. eigenvalues --    1.08071   1.08195   1.08876   1.11219   1.11417
  Beta virt. eigenvalues --    1.12863   1.12918   1.13730   1.14313   1.14487
  Beta virt. eigenvalues --    1.15061   1.16309   1.16857   1.17899   1.19442
  Beta virt. eigenvalues --    1.21143   1.22290   1.22886   1.23625   1.24138
  Beta virt. eigenvalues --    1.24841   1.26183   1.26514   1.27639   1.29290
  Beta virt. eigenvalues --    1.29465   1.30379   1.31502   1.32121   1.32855
  Beta virt. eigenvalues --    1.34395   1.35983   1.36308   1.37632   1.39814
  Beta virt. eigenvalues --    1.40418   1.42455   1.43415   1.45171   1.46074
  Beta virt. eigenvalues --    1.46959   1.47272   1.49919   1.50173   1.51760
  Beta virt. eigenvalues --    1.52718   1.55195   1.55663   1.56304   1.58247
  Beta virt. eigenvalues --    1.59235   1.62756   1.63729   1.65911   1.66913
  Beta virt. eigenvalues --    1.68168   1.70218   1.72187   1.72562   1.75369
  Beta virt. eigenvalues --    1.76657   1.77948   1.78921   1.80151   1.80504
  Beta virt. eigenvalues --    1.82113   1.82899   1.84701   1.86589   1.88328
  Beta virt. eigenvalues --    1.89170   1.89323   1.91716   1.92021   1.92701
  Beta virt. eigenvalues --    1.93739   1.95671   1.95774   1.97023   1.98303
  Beta virt. eigenvalues --    1.99900   2.01612   2.02307   2.02741   2.04334
  Beta virt. eigenvalues --    2.05540   2.06391   2.07772   2.08927   2.09736
  Beta virt. eigenvalues --    2.11591   2.13281   2.14054   2.15496   2.17228
  Beta virt. eigenvalues --    2.18230   2.19006   2.19400   2.20668   2.23680
  Beta virt. eigenvalues --    2.25150   2.25201   2.27079   2.27433   2.30759
  Beta virt. eigenvalues --    2.31479   2.34357   2.35796   2.37169   2.37211
  Beta virt. eigenvalues --    2.39501   2.40899   2.41593   2.43452   2.43854
  Beta virt. eigenvalues --    2.46179   2.46384   2.47203   2.47917   2.48447
  Beta virt. eigenvalues --    2.49208   2.49929   2.51587   2.52614   2.53921
  Beta virt. eigenvalues --    2.55634   2.55989   2.56848   2.57165   2.58748
  Beta virt. eigenvalues --    2.59178   2.59601   2.60962   2.61288   2.62454
  Beta virt. eigenvalues --    2.63098   2.65504   2.66784   2.67656   2.69066
  Beta virt. eigenvalues --    2.69153   2.69777   2.70393   2.71362   2.71988
  Beta virt. eigenvalues --    2.72690   2.73190   2.74610   2.76089   2.76494
  Beta virt. eigenvalues --    2.76986   2.78708   2.81699   2.82136   2.85916
  Beta virt. eigenvalues --    2.86315   2.86856   2.88270   2.88933   2.89241
  Beta virt. eigenvalues --    2.90286   2.91864   2.93415   2.93998   2.95263
  Beta virt. eigenvalues --    2.97770   2.98530   3.00906   3.02811   3.03780
  Beta virt. eigenvalues --    3.05403   3.05731   3.08087   3.08736   3.09847
  Beta virt. eigenvalues --    3.10865   3.13019   3.14797   3.18465   3.19509
  Beta virt. eigenvalues --    3.22838   3.23324   3.26208   3.36793   3.38942
  Beta virt. eigenvalues --    3.42961   3.44089   3.46432   3.47517   3.48312
  Beta virt. eigenvalues --    3.52632   3.55238   3.56525   3.57615   3.63750
  Beta virt. eigenvalues --    3.65558   3.67269   3.68032   3.69010   3.69723
  Beta virt. eigenvalues --    3.72239   3.74721   3.78414   3.98576   4.13446
  Beta virt. eigenvalues --    4.26125   4.51753   4.53176   4.54004   4.59705
  Beta virt. eigenvalues --    4.61505   4.62300   4.63928   4.64502   4.66483
  Beta virt. eigenvalues --    4.74501   4.80087   4.90312   4.92521   4.95696
  Beta virt. eigenvalues --    4.98306   5.03468   5.11718  41.69250
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.337714   0.232085   0.091731   0.420623   0.396847   0.180014
     2  C    0.232085   5.637304   0.060364  -0.052872  -0.048274  -0.446287
     3  C    0.091731   0.060364   6.443177  -0.026058  -0.056316  -0.843611
     4  H    0.420623  -0.052872  -0.026058   0.526846  -0.035791  -0.009619
     5  H    0.396847  -0.048274  -0.056316  -0.035791   0.536430   0.000153
     6  C    0.180014  -0.446287  -0.843611  -0.009619   0.000153  10.473368
     7  H   -0.000280   0.003319   0.376345  -0.016588   0.007329  -0.085574
     8  H   -0.032996  -0.017697   0.386235   0.011596  -0.015026   0.013073
     9  N   -0.195398   0.161305  -0.008188   0.016240   0.030523  -1.816929
    10  H   -0.009288   0.372615   0.014017   0.012142  -0.022978   0.043728
    11  H   -0.069811   0.409785   0.023649  -0.018855   0.017551  -0.076399
    12  H   -0.000761  -0.025624   0.016818  -0.001357   0.014489  -0.448403
    13  C   -0.042960   0.092671   0.016841  -0.000716   0.007856  -2.278580
    14  H    0.004300  -0.057152   0.004669   0.005824   0.000502   0.588571
    15  O   -0.008686   0.011727   0.014669   0.000448  -0.000369  -0.148319
    16  O    0.010542  -0.010268  -0.025676   0.000225   0.000402   0.033055
    17  H    0.007630   0.007861  -0.012792   0.000333  -0.000089   0.041546
    18  C   -0.013060   0.037554   0.019540   0.000509   0.000551  -0.033869
    19  C    0.002887  -0.042543  -0.008637   0.000095   0.000065   0.029140
    20  C   -0.003770   0.015894   0.003087   0.000074   0.000146   0.004206
    21  H    0.000450   0.000269  -0.000093   0.000005   0.000012  -0.002965
    22  H   -0.000190  -0.000463  -0.000085   0.000003  -0.000018   0.000073
    23  C    0.014853  -0.063944  -0.015003  -0.000199  -0.000198   0.016618
    24  H   -0.000158   0.000159   0.000119  -0.000001   0.000007   0.000250
    25  H    0.000095  -0.000425   0.000010   0.000000  -0.000007   0.000795
    26  C   -0.011975  -0.002345  -0.000043  -0.000151   0.000338   0.000976
    27  N   -0.020338   0.000031  -0.005489  -0.000783   0.002076   0.057854
    28  H   -0.000255   0.014700   0.003899  -0.000106   0.000600  -0.010669
    29  H   -0.002028  -0.021472  -0.004505  -0.000106  -0.000482   0.044168
    30  H    0.001020  -0.003828  -0.000688  -0.000015  -0.000032   0.000487
    31  H   -0.005720   0.015560   0.000904   0.000132  -0.000628   0.020147
    32  O   -0.002246   0.001806  -0.002317   0.000030   0.000046  -0.002539
    33  O    0.000017  -0.000146  -0.000059   0.000002   0.000000  -0.000837
    34  H   -0.000019  -0.000324  -0.000163   0.000001  -0.000001   0.000784
    35  Cu  -0.042311  -0.123804  -0.085681  -0.003413  -0.005247   0.726980
    36  Cl   0.018944   0.015215   0.019953   0.002998  -0.001353  -0.183443
               7          8          9         10         11         12
     1  C   -0.000280  -0.032996  -0.195398  -0.009288  -0.069811  -0.000761
     2  C    0.003319  -0.017697   0.161305   0.372615   0.409785  -0.025624
     3  C    0.376345   0.386235  -0.008188   0.014017   0.023649   0.016818
     4  H   -0.016588   0.011596   0.016240   0.012142  -0.018855  -0.001357
     5  H    0.007329  -0.015026   0.030523  -0.022978   0.017551   0.014489
     6  C   -0.085574   0.013073  -1.816929   0.043728  -0.076399  -0.448403
     7  H    0.543397  -0.052731   0.032254  -0.003497   0.005025   0.006614
     8  H   -0.052731   0.540982  -0.010553   0.005586  -0.004482  -0.007578
     9  N    0.032254  -0.010553   8.486895  -0.037114   0.015596   0.549566
    10  H   -0.003497   0.005586  -0.037114   0.548925  -0.054922  -0.018506
    11  H    0.005025  -0.004482   0.015596  -0.054922   0.533901   0.017450
    12  H    0.006614  -0.007578   0.549566  -0.018506   0.017450   0.403251
    13  C    0.067708  -0.059575   0.928920  -0.009789   0.016635   0.186727
    14  H   -0.031011   0.018938  -0.138423  -0.001009  -0.001098  -0.021586
    15  O   -0.004292   0.004441   0.000939  -0.000447   0.000303  -0.000837
    16  O   -0.000522   0.002752  -0.011783  -0.000178  -0.000276  -0.005276
    17  H   -0.006604  -0.004754   0.004960   0.000532  -0.000284   0.001157
    18  C   -0.000266  -0.000358   0.013919   0.012089  -0.001197  -0.007374
    19  C   -0.000381   0.001713  -0.028683  -0.004182   0.001158  -0.001329
    20  C   -0.000091  -0.000142  -0.017740   0.000518  -0.000161  -0.000996
    21  H   -0.000008  -0.000031   0.002804  -0.000001  -0.000017   0.001741
    22  H    0.000002   0.000019  -0.000897   0.000124   0.000029  -0.000372
    23  C    0.000210   0.000374   0.035095  -0.005214   0.002506   0.022642
    24  H   -0.000001   0.000001  -0.000484  -0.000103   0.000031   0.000019
    25  H   -0.000005   0.000018   0.002341   0.000264   0.000054  -0.000098
    26  C   -0.000303   0.000032  -0.077794  -0.000633   0.000910  -0.019370
    27  N   -0.000446  -0.001111   0.063011  -0.009499   0.010786  -0.004607
    28  H   -0.000039  -0.000330   0.014797  -0.006825   0.000566   0.002505
    29  H   -0.000115   0.001088  -0.028577  -0.001915   0.000916  -0.016823
    30  H    0.000034   0.000078   0.001747   0.000044   0.000003   0.000896
    31  H   -0.000389   0.000281   0.008110   0.001096  -0.000862  -0.009966
    32  O   -0.000160  -0.000079   0.022599   0.000133  -0.000004  -0.000768
    33  O   -0.000002   0.000000  -0.000272   0.000050  -0.000034   0.000139
    34  H   -0.000005   0.000013  -0.001346   0.000039   0.000007  -0.000429
    35  Cu  -0.008467   0.019605  -0.689345   0.013119  -0.009148  -0.059360
    36  Cl   0.001556  -0.000754   0.085139  -0.000191  -0.006742   0.020143
              13         14         15         16         17         18
     1  C   -0.042960   0.004300  -0.008686   0.010542   0.007630  -0.013060
     2  C    0.092671  -0.057152   0.011727  -0.010268   0.007861   0.037554
     3  C    0.016841   0.004669   0.014669  -0.025676  -0.012792   0.019540
     4  H   -0.000716   0.005824   0.000448   0.000225   0.000333   0.000509
     5  H    0.007856   0.000502  -0.000369   0.000402  -0.000089   0.000551
     6  C   -2.278580   0.588571  -0.148319   0.033055   0.041546  -0.033869
     7  H    0.067708  -0.031011  -0.004292  -0.000522  -0.006604  -0.000266
     8  H   -0.059575   0.018938   0.004441   0.002752  -0.004754  -0.000358
     9  N    0.928920  -0.138423   0.000939  -0.011783   0.004960   0.013919
    10  H   -0.009789  -0.001009  -0.000447  -0.000178   0.000532   0.012089
    11  H    0.016635  -0.001098   0.000303  -0.000276  -0.000284  -0.001197
    12  H    0.186727  -0.021586  -0.000837  -0.005276   0.001157  -0.007374
    13  C    6.819779  -0.261684   0.430477   0.194000  -0.050513   0.004372
    14  H   -0.261684   0.549232   0.011716  -0.000601  -0.004203  -0.000254
    15  O    0.430477   0.011716   8.139312  -0.059847   0.011383   0.010565
    16  O    0.194000  -0.000601  -0.059847   8.078647   0.211120   0.000988
    17  H   -0.050513  -0.004203   0.011383   0.211120   0.355282   0.000378
    18  C    0.004372  -0.000254   0.010565   0.000988   0.000378   6.162598
    19  C   -0.011843   0.004372  -0.003823   0.000036  -0.000138  -0.338601
    20  C   -0.011198   0.000115   0.010398   0.000128   0.000226   0.065399
    21  H    0.001770  -0.000117   0.000040  -0.000011   0.000004  -0.058342
    22  H    0.000081  -0.000012  -0.000048  -0.000003   0.000000  -0.027640
    23  C   -0.004478   0.002095  -0.058468  -0.000381  -0.000969  -0.864307
    24  H   -0.000362   0.000038   0.000329   0.000008   0.000000   0.035162
    25  H   -0.000191   0.000083   0.000031   0.000001  -0.000001  -0.024815
    26  C    0.028507   0.006416   0.024830  -0.000335   0.000846   0.335591
    27  N    0.005259   0.010466   0.016122   0.003476   0.001350   0.172506
    28  H    0.000411   0.000296   0.002987   0.000137   0.000051   0.413514
    29  H   -0.015328   0.003211  -0.002864   0.000199  -0.000164   0.279384
    30  H    0.001515   0.000015  -0.003969  -0.000116  -0.000125  -0.035884
    31  H   -0.014404   0.001043   0.009512   0.000686   0.000515  -0.010024
    32  O   -0.000467   0.001957   0.001677   0.000303   0.000377   0.022932
    33  O    0.001422  -0.000131   0.000359   0.000002   0.000016  -0.001241
    34  H    0.000038   0.000143  -0.000106  -0.000010   0.000011   0.001964
    35  Cu  -0.508297   0.079138   0.061354  -0.017103  -0.005915  -0.202622
    36  Cl   0.052930  -0.022915  -0.024465  -0.001724  -0.000707  -0.022493
              19         20         21         22         23         24
     1  C    0.002887  -0.003770   0.000450  -0.000190   0.014853  -0.000158
     2  C   -0.042543   0.015894   0.000269  -0.000463  -0.063944   0.000159
     3  C   -0.008637   0.003087  -0.000093  -0.000085  -0.015003   0.000119
     4  H    0.000095   0.000074   0.000005   0.000003  -0.000199  -0.000001
     5  H    0.000065   0.000146   0.000012  -0.000018  -0.000198   0.000007
     6  C    0.029140   0.004206  -0.002965   0.000073   0.016618   0.000250
     7  H   -0.000381  -0.000091  -0.000008   0.000002   0.000210  -0.000001
     8  H    0.001713  -0.000142  -0.000031   0.000019   0.000374   0.000001
     9  N   -0.028683  -0.017740   0.002804  -0.000897   0.035095  -0.000484
    10  H   -0.004182   0.000518  -0.000001   0.000124  -0.005214  -0.000103
    11  H    0.001158  -0.000161  -0.000017   0.000029   0.002506   0.000031
    12  H   -0.001329  -0.000996   0.001741  -0.000372   0.022642   0.000019
    13  C   -0.011843  -0.011198   0.001770   0.000081  -0.004478  -0.000362
    14  H    0.004372   0.000115  -0.000117  -0.000012   0.002095   0.000038
    15  O   -0.003823   0.010398   0.000040  -0.000048  -0.058468   0.000329
    16  O    0.000036   0.000128  -0.000011  -0.000003  -0.000381   0.000008
    17  H   -0.000138   0.000226   0.000004   0.000000  -0.000969   0.000000
    18  C   -0.338601   0.065399  -0.058342  -0.027640  -0.864307   0.035162
    19  C    5.985597  -0.120804   0.366599   0.407862   0.831442  -0.043578
    20  C   -0.120804   6.397702   0.012516  -0.038657  -1.654203   0.408084
    21  H    0.366599   0.012516   0.553697  -0.038438  -0.047043  -0.013685
    22  H    0.407862  -0.038657  -0.038438   0.505152   0.018611  -0.001187
    23  C    0.831442  -1.654203  -0.047043   0.018611  10.292605  -0.099588
    24  H   -0.043578   0.408084  -0.013685  -0.001187  -0.099588   0.531495
    25  H   -0.076310   0.451202   0.018437  -0.012733  -0.066625  -0.047314
    26  C   -0.291126   0.585038  -0.019201   0.011325  -2.120303   0.060639
    27  N   -0.400957   0.228567   0.026239   0.008022  -0.770433   0.023354
    28  H   -0.090095   0.103145   0.019024  -0.012465  -0.176027   0.000750
    29  H    0.086870  -0.027299  -0.019175   0.005543   0.086443  -0.000837
    30  H    0.042782  -0.090949   0.010131  -0.002109   0.641087  -0.023658
    31  H   -0.060022   0.071809   0.002114   0.000581  -0.193822   0.002093
    32  O   -0.027990   0.049088  -0.000552   0.000248  -0.282916  -0.000672
    33  O    0.007666  -0.000557   0.000213  -0.000035  -0.064180   0.002228
    34  H    0.011693  -0.009246  -0.000513   0.000689   0.052003  -0.004005
    35  Cu   0.169318  -0.220941   0.016302  -0.013914   0.823126  -0.009683
    36  Cl   0.005790   0.001341   0.000839  -0.000458   0.013632  -0.000545
              25         26         27         28         29         30
     1  C    0.000095  -0.011975  -0.020338  -0.000255  -0.002028   0.001020
     2  C   -0.000425  -0.002345   0.000031   0.014700  -0.021472  -0.003828
     3  C    0.000010  -0.000043  -0.005489   0.003899  -0.004505  -0.000688
     4  H    0.000000  -0.000151  -0.000783  -0.000106  -0.000106  -0.000015
     5  H   -0.000007   0.000338   0.002076   0.000600  -0.000482  -0.000032
     6  C    0.000795   0.000976   0.057854  -0.010669   0.044168   0.000487
     7  H   -0.000005  -0.000303  -0.000446  -0.000039  -0.000115   0.000034
     8  H    0.000018   0.000032  -0.001111  -0.000330   0.001088   0.000078
     9  N    0.002341  -0.077794   0.063011   0.014797  -0.028577   0.001747
    10  H    0.000264  -0.000633  -0.009499  -0.006825  -0.001915   0.000044
    11  H    0.000054   0.000910   0.010786   0.000566   0.000916   0.000003
    12  H   -0.000098  -0.019370  -0.004607   0.002505  -0.016823   0.000896
    13  C   -0.000191   0.028507   0.005259   0.000411  -0.015328   0.001515
    14  H    0.000083   0.006416   0.010466   0.000296   0.003211   0.000015
    15  O    0.000031   0.024830   0.016122   0.002987  -0.002864  -0.003969
    16  O    0.000001  -0.000335   0.003476   0.000137   0.000199  -0.000116
    17  H   -0.000001   0.000846   0.001350   0.000051  -0.000164  -0.000125
    18  C   -0.024815   0.335591   0.172506   0.413514   0.279384  -0.035884
    19  C   -0.076310  -0.291126  -0.400957  -0.090095   0.086870   0.042782
    20  C    0.451202   0.585038   0.228567   0.103145  -0.027299  -0.090949
    21  H    0.018437  -0.019201   0.026239   0.019024  -0.019175   0.010131
    22  H   -0.012733   0.011325   0.008022  -0.012465   0.005543  -0.002109
    23  C   -0.066625  -2.120303  -0.770433  -0.176027   0.086443   0.641087
    24  H   -0.047314   0.060639   0.023354   0.000750  -0.000837  -0.023658
    25  H    0.556945  -0.056927   0.025472   0.011957  -0.001848   0.013201
    26  C   -0.056927   6.696667   0.406140   0.028160   0.004661  -0.224206
    27  N    0.025472   0.406140   7.798061   0.028643  -0.037047  -0.096964
    28  H    0.011957   0.028160   0.028643   0.569709  -0.057646   0.000209
    29  H   -0.001848   0.004661  -0.037047  -0.057646   0.566949   0.000499
    30  H    0.013201  -0.224206  -0.096964   0.000209   0.000499   0.500680
    31  H    0.001005   0.074262   0.440498   0.011968  -0.011740  -0.025408
    32  O    0.003630   0.428721   0.098143   0.005838  -0.001966  -0.004427
    33  O   -0.000756   0.298367  -0.001764  -0.000268  -0.000043   0.002248
    34  H   -0.001288  -0.059041   0.004503  -0.001512   0.000833  -0.007580
    35  Cu   0.010770  -0.806672  -0.787434  -0.046414   0.017248   0.067287
    36  Cl   0.000163  -0.061063  -0.064737   0.002198  -0.003397   0.002799
              31         32         33         34         35         36
     1  C   -0.005720  -0.002246   0.000017  -0.000019  -0.042311   0.018944
     2  C    0.015560   0.001806  -0.000146  -0.000324  -0.123804   0.015215
     3  C    0.000904  -0.002317  -0.000059  -0.000163  -0.085681   0.019953
     4  H    0.000132   0.000030   0.000002   0.000001  -0.003413   0.002998
     5  H   -0.000628   0.000046   0.000000  -0.000001  -0.005247  -0.001353
     6  C    0.020147  -0.002539  -0.000837   0.000784   0.726980  -0.183443
     7  H   -0.000389  -0.000160  -0.000002  -0.000005  -0.008467   0.001556
     8  H    0.000281  -0.000079   0.000000   0.000013   0.019605  -0.000754
     9  N    0.008110   0.022599  -0.000272  -0.001346  -0.689345   0.085139
    10  H    0.001096   0.000133   0.000050   0.000039   0.013119  -0.000191
    11  H   -0.000862  -0.000004  -0.000034   0.000007  -0.009148  -0.006742
    12  H   -0.009966  -0.000768   0.000139  -0.000429  -0.059360   0.020143
    13  C   -0.014404  -0.000467   0.001422   0.000038  -0.508297   0.052930
    14  H    0.001043   0.001957  -0.000131   0.000143   0.079138  -0.022915
    15  O    0.009512   0.001677   0.000359  -0.000106   0.061354  -0.024465
    16  O    0.000686   0.000303   0.000002  -0.000010  -0.017103  -0.001724
    17  H    0.000515   0.000377   0.000016   0.000011  -0.005915  -0.000707
    18  C   -0.010024   0.022932  -0.001241   0.001964  -0.202622  -0.022493
    19  C   -0.060022  -0.027990   0.007666   0.011693   0.169318   0.005790
    20  C    0.071809   0.049088  -0.000557  -0.009246  -0.220941   0.001341
    21  H    0.002114  -0.000552   0.000213  -0.000513   0.016302   0.000839
    22  H    0.000581   0.000248  -0.000035   0.000689  -0.013914  -0.000458
    23  C   -0.193822  -0.282916  -0.064180   0.052003   0.823126   0.013632
    24  H    0.002093  -0.000672   0.002228  -0.004005  -0.009683  -0.000545
    25  H    0.001005   0.003630  -0.000756  -0.001288   0.010770   0.000163
    26  C    0.074262   0.428721   0.298367  -0.059041  -0.806672  -0.061063
    27  N    0.440498   0.098143  -0.001764   0.004503  -0.787434  -0.064737
    28  H    0.011968   0.005838  -0.000268  -0.001512  -0.046414   0.002198
    29  H   -0.011740  -0.001966  -0.000043   0.000833   0.017248  -0.003397
    30  H   -0.025408  -0.004427   0.002248  -0.007580   0.067287   0.002799
    31  H    0.365646   0.014588  -0.000385   0.002598  -0.142503  -0.009528
    32  O    0.014588   8.087742  -0.052598   0.007132   0.080570  -0.022219
    33  O   -0.000385  -0.052598   7.991590   0.223467  -0.005962   0.000697
    34  H    0.002598   0.007132   0.223467   0.341206  -0.016140  -0.000670
    35  Cu  -0.142503   0.080570  -0.005962  -0.016140  30.620779   0.151535
    36  Cl  -0.009528  -0.022219   0.000697  -0.000670   0.151535  17.531002
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.001794   0.002393   0.006936  -0.000058  -0.000041  -0.004892
     2  C    0.002393  -0.003079  -0.006769  -0.000386  -0.000620   0.012098
     3  C    0.006936  -0.006769  -0.030961   0.000496   0.000309   0.029538
     4  H   -0.000058  -0.000386   0.000496   0.000457   0.000082  -0.000386
     5  H   -0.000041  -0.000620   0.000309   0.000082   0.000006  -0.000904
     6  C   -0.004892   0.012098   0.029538  -0.000386  -0.000904  -0.045220
     7  H    0.000297  -0.000572  -0.000329   0.000031   0.000090  -0.000481
     8  H    0.000086   0.000424  -0.001125  -0.000030  -0.000110   0.001883
     9  N    0.000045  -0.012560  -0.014177   0.000167   0.000665   0.031826
    10  H   -0.000293   0.000433   0.000894  -0.000014   0.000022  -0.001169
    11  H    0.000845  -0.001823  -0.001675   0.000090   0.000123  -0.000514
    12  H    0.000678  -0.001029  -0.000515   0.000003   0.000174  -0.002120
    13  C   -0.001224  -0.001084   0.001756  -0.000157   0.000087   0.030459
    14  H   -0.000256   0.000124   0.004291   0.000017   0.000100  -0.012997
    15  O    0.000298  -0.000370  -0.001096   0.000030  -0.000011   0.000080
    16  O    0.000147  -0.000143  -0.000481  -0.000002   0.000012   0.000012
    17  H   -0.000026   0.000015  -0.000127  -0.000010  -0.000007   0.000743
    18  C    0.000280  -0.001128  -0.000951   0.000012  -0.000042   0.004823
    19  C   -0.000077   0.000259   0.000408   0.000001   0.000001  -0.001260
    20  C    0.000272  -0.000565  -0.000922   0.000009  -0.000020   0.001462
    21  H    0.000024  -0.000016  -0.000034   0.000000   0.000000  -0.000076
    22  H   -0.000018   0.000030   0.000044  -0.000001   0.000002  -0.000011
    23  C    0.000011   0.000266   0.000097  -0.000030   0.000057  -0.006487
    24  H    0.000003  -0.000007  -0.000017   0.000000   0.000000   0.000042
    25  H    0.000001  -0.000043  -0.000012   0.000000   0.000000  -0.000063
    26  C   -0.000491   0.000669   0.002015  -0.000004  -0.000012   0.003138
    27  N   -0.001664   0.001340   0.004430  -0.000076   0.000086  -0.002055
    28  H    0.000315  -0.000652  -0.000706   0.000018  -0.000039   0.001113
    29  H   -0.000024   0.000055   0.000185  -0.000001  -0.000012  -0.000025
    30  H    0.000005   0.000020   0.000074   0.000000  -0.000001  -0.000180
    31  H    0.000023  -0.000045  -0.000233  -0.000004  -0.000004   0.001280
    32  O    0.000169  -0.000662  -0.001367   0.000014  -0.000018   0.004507
    33  O    0.000002  -0.000010  -0.000023   0.000000   0.000000   0.000051
    34  H   -0.000001   0.000012   0.000011   0.000000   0.000000  -0.000004
    35  Cu  -0.002149   0.006540   0.012711   0.000043   0.000066  -0.052452
    36  Cl  -0.000405   0.001809   0.002656  -0.000057   0.000074  -0.006990
               7          8          9         10         11         12
     1  C    0.000297   0.000086   0.000045  -0.000293   0.000845   0.000678
     2  C   -0.000572   0.000424  -0.012560   0.000433  -0.001823  -0.001029
     3  C   -0.000329  -0.001125  -0.014177   0.000894  -0.001675  -0.000515
     4  H    0.000031  -0.000030   0.000167  -0.000014   0.000090   0.000003
     5  H    0.000090  -0.000110   0.000665   0.000022   0.000123   0.000174
     6  C   -0.000481   0.001883   0.031826  -0.001169  -0.000514  -0.002120
     7  H    0.001020  -0.000207   0.000587   0.000021   0.000064   0.000061
     8  H   -0.000207   0.000030  -0.000784   0.000011  -0.000140  -0.000315
     9  N    0.000587  -0.000784   0.118316   0.000522  -0.001392  -0.005496
    10  H    0.000021   0.000011   0.000522   0.000070   0.000042   0.000172
    11  H    0.000064  -0.000140  -0.001392   0.000042   0.001701   0.000248
    12  H    0.000061  -0.000315  -0.005496   0.000172   0.000248  -0.001549
    13  C   -0.000825   0.000390  -0.020774   0.000121   0.000625   0.000057
    14  H    0.000647  -0.000255   0.004873  -0.000104   0.000474   0.000815
    15  O   -0.000047   0.000002  -0.000136   0.000042  -0.000024   0.000125
    16  O    0.000025  -0.000099   0.000079   0.000007   0.000004   0.000042
    17  H   -0.000009   0.000031  -0.000298  -0.000003  -0.000016  -0.000059
    18  C   -0.000021   0.000039  -0.004226   0.000304  -0.000247   0.000087
    19  C    0.000000   0.000002   0.001130  -0.000058   0.000078   0.000413
    20  C    0.000000   0.000019  -0.000886   0.000111  -0.000290  -0.001104
    21  H    0.000000   0.000000   0.000072  -0.000001  -0.000007  -0.000038
    22  H    0.000000  -0.000001  -0.000123   0.000000   0.000014   0.000046
    23  C    0.000011  -0.000107  -0.001266  -0.000175   0.000135   0.000767
    24  H    0.000000   0.000001  -0.000011   0.000000  -0.000006  -0.000042
    25  H    0.000000   0.000000   0.000036   0.000002  -0.000001  -0.000001
    26  C    0.000006   0.000016   0.002955  -0.000057   0.000447   0.001270
    27  N    0.000055  -0.000224  -0.020230  -0.000134   0.001135   0.004992
    28  H   -0.000005   0.000026   0.001371   0.000026  -0.000263  -0.000640
    29  H   -0.000003   0.000010   0.000222   0.000002  -0.000006   0.000065
    30  H   -0.000001   0.000007   0.000167  -0.000004   0.000001  -0.000003
    31  H    0.000007   0.000017  -0.000892   0.000007  -0.000034  -0.000236
    32  O   -0.000008   0.000068   0.000760   0.000039  -0.000459  -0.001737
    33  O    0.000000   0.000001  -0.000060   0.000000  -0.000010  -0.000070
    34  H    0.000000  -0.000001  -0.000010  -0.000001   0.000002   0.000020
    35  Cu   0.000458  -0.000076   0.015931  -0.000754   0.001754   0.001101
    36  Cl  -0.000081  -0.000100  -0.007896  -0.000152   0.001096   0.000994
              13         14         15         16         17         18
     1  C   -0.001224  -0.000256   0.000298   0.000147  -0.000026   0.000280
     2  C   -0.001084   0.000124  -0.000370  -0.000143   0.000015  -0.001128
     3  C    0.001756   0.004291  -0.001096  -0.000481  -0.000127  -0.000951
     4  H   -0.000157   0.000017   0.000030  -0.000002  -0.000010   0.000012
     5  H    0.000087   0.000100  -0.000011   0.000012  -0.000007  -0.000042
     6  C    0.030459  -0.012997   0.000080   0.000012   0.000743   0.004823
     7  H   -0.000825   0.000647  -0.000047   0.000025  -0.000009  -0.000021
     8  H    0.000390  -0.000255   0.000002  -0.000099   0.000031   0.000039
     9  N   -0.020774   0.004873  -0.000136   0.000079  -0.000298  -0.004226
    10  H    0.000121  -0.000104   0.000042   0.000007  -0.000003   0.000304
    11  H    0.000625   0.000474  -0.000024   0.000004  -0.000016  -0.000247
    12  H    0.000057   0.000815   0.000125   0.000042  -0.000059   0.000087
    13  C   -0.038147   0.006308   0.002982   0.000658  -0.000307  -0.002234
    14  H    0.006308  -0.000121   0.000075   0.000243  -0.000096   0.000245
    15  O    0.002982   0.000075  -0.003434  -0.000204   0.000155  -0.000127
    16  O    0.000658   0.000243  -0.000204  -0.000432   0.000055   0.000002
    17  H   -0.000307  -0.000096   0.000155   0.000055  -0.000078  -0.000001
    18  C   -0.002234   0.000245  -0.000127   0.000002  -0.000001  -0.008553
    19  C    0.000421  -0.000051   0.000023   0.000000   0.000001   0.004168
    20  C    0.000102   0.000011  -0.000180  -0.000006  -0.000002  -0.003606
    21  H    0.000104  -0.000003   0.000008   0.000000   0.000000   0.000319
    22  H   -0.000055   0.000004   0.000001   0.000000   0.000000  -0.001026
    23  C    0.003439   0.000140   0.002050   0.000031  -0.000032   0.012982
    24  H   -0.000007   0.000001  -0.000011   0.000000   0.000000  -0.000326
    25  H    0.000062  -0.000001   0.000008   0.000000   0.000000   0.000372
    26  C   -0.003868  -0.000330   0.000017   0.000078   0.000016  -0.007013
    27  N   -0.006414   0.000385   0.000696   0.000165  -0.000046  -0.013786
    28  H    0.000264  -0.000042  -0.000071  -0.000006   0.000004  -0.001144
    29  H   -0.000108  -0.000023   0.000021   0.000001   0.000001  -0.000479
    30  H    0.000072  -0.000002  -0.000021  -0.000005   0.000001   0.000067
    31  H   -0.000733  -0.000021  -0.000020   0.000006  -0.000014  -0.000433
    32  O   -0.001537   0.000013  -0.000866  -0.000030  -0.000004  -0.001346
    33  O   -0.000029   0.000002  -0.000011   0.000000   0.000000  -0.000039
    34  H   -0.000032  -0.000002   0.000024   0.000001   0.000000   0.000041
    35  Cu   0.032382  -0.004354  -0.001599  -0.000122  -0.000027   0.016049
    36  Cl  -0.000602   0.001093   0.000186   0.000003   0.000020   0.000539
              19         20         21         22         23         24
     1  C   -0.000077   0.000272   0.000024  -0.000018   0.000011   0.000003
     2  C    0.000259  -0.000565  -0.000016   0.000030   0.000266  -0.000007
     3  C    0.000408  -0.000922  -0.000034   0.000044   0.000097  -0.000017
     4  H    0.000001   0.000009   0.000000  -0.000001  -0.000030   0.000000
     5  H    0.000001  -0.000020   0.000000   0.000002   0.000057   0.000000
     6  C   -0.001260   0.001462  -0.000076  -0.000011  -0.006487   0.000042
     7  H    0.000000   0.000000   0.000000   0.000000   0.000011   0.000000
     8  H    0.000002   0.000019   0.000000  -0.000001  -0.000107   0.000001
     9  N    0.001130  -0.000886   0.000072  -0.000123  -0.001266  -0.000011
    10  H   -0.000058   0.000111  -0.000001   0.000000  -0.000175   0.000000
    11  H    0.000078  -0.000290  -0.000007   0.000014   0.000135  -0.000006
    12  H    0.000413  -0.001104  -0.000038   0.000046   0.000767  -0.000042
    13  C    0.000421   0.000102   0.000104  -0.000055   0.003439  -0.000007
    14  H   -0.000051   0.000011  -0.000003   0.000004   0.000140   0.000001
    15  O    0.000023  -0.000180   0.000008   0.000001   0.002050  -0.000011
    16  O    0.000000  -0.000006   0.000000   0.000000   0.000031   0.000000
    17  H    0.000001  -0.000002   0.000000   0.000000  -0.000032   0.000000
    18  C    0.004168  -0.003606   0.000319  -0.001026   0.012982  -0.000326
    19  C   -0.003749   0.010164   0.000598  -0.000346  -0.005382   0.000083
    20  C    0.010164  -0.031700  -0.000791   0.001219   0.010566  -0.000611
    21  H    0.000598  -0.000791  -0.000310   0.000099   0.000304  -0.000042
    22  H   -0.000346   0.001219   0.000099   0.000593  -0.000217   0.000067
    23  C   -0.005382   0.010566   0.000304  -0.000217  -0.028242  -0.000837
    24  H    0.000083  -0.000611  -0.000042   0.000067  -0.000837   0.000039
    25  H   -0.000014   0.000115  -0.000036   0.000066  -0.000219   0.000039
    26  C   -0.002845   0.017299   0.000466  -0.000632   0.035352   0.001088
    27  N   -0.002876   0.008549   0.000074   0.000134   0.010062   0.000693
    28  H    0.000898  -0.001378  -0.000086   0.000165   0.001041   0.000035
    29  H    0.000141   0.000148   0.000122  -0.000061   0.000957   0.000003
    30  H    0.000315   0.000237   0.000066  -0.000006   0.001263  -0.000105
    31  H    0.000731  -0.001099  -0.000060   0.000021   0.001077  -0.000001
    32  O    0.000926  -0.004265  -0.000044  -0.000071  -0.012195  -0.000035
    33  O   -0.000081   0.000461  -0.000023  -0.000014  -0.006026   0.000146
    34  H    0.000004  -0.000418   0.000019  -0.000004   0.001087  -0.000141
    35  Cu  -0.002754  -0.001645  -0.000890   0.000576  -0.029007  -0.000032
    36  Cl  -0.000537   0.001055  -0.000031   0.000036  -0.004462   0.000014
              25         26         27         28         29         30
     1  C    0.000001  -0.000491  -0.001664   0.000315  -0.000024   0.000005
     2  C   -0.000043   0.000669   0.001340  -0.000652   0.000055   0.000020
     3  C   -0.000012   0.002015   0.004430  -0.000706   0.000185   0.000074
     4  H    0.000000  -0.000004  -0.000076   0.000018  -0.000001   0.000000
     5  H    0.000000  -0.000012   0.000086  -0.000039  -0.000012  -0.000001
     6  C   -0.000063   0.003138  -0.002055   0.001113  -0.000025  -0.000180
     7  H    0.000000   0.000006   0.000055  -0.000005  -0.000003  -0.000001
     8  H    0.000000   0.000016  -0.000224   0.000026   0.000010   0.000007
     9  N    0.000036   0.002955  -0.020230   0.001371   0.000222   0.000167
    10  H    0.000002  -0.000057  -0.000134   0.000026   0.000002  -0.000004
    11  H   -0.000001   0.000447   0.001135  -0.000263  -0.000006   0.000001
    12  H   -0.000001   0.001270   0.004992  -0.000640   0.000065  -0.000003
    13  C    0.000062  -0.003868  -0.006414   0.000264  -0.000108   0.000072
    14  H   -0.000001  -0.000330   0.000385  -0.000042  -0.000023  -0.000002
    15  O    0.000008   0.000017   0.000696  -0.000071   0.000021  -0.000021
    16  O    0.000000   0.000078   0.000165  -0.000006   0.000001  -0.000005
    17  H    0.000000   0.000016  -0.000046   0.000004   0.000001   0.000001
    18  C    0.000372  -0.007013  -0.013786  -0.001144  -0.000479   0.000067
    19  C   -0.000014  -0.002845  -0.002876   0.000898   0.000141   0.000315
    20  C    0.000115   0.017299   0.008549  -0.001378   0.000148   0.000237
    21  H   -0.000036   0.000466   0.000074  -0.000086   0.000122   0.000066
    22  H    0.000066  -0.000632   0.000134   0.000165  -0.000061  -0.000006
    23  C   -0.000219   0.035352   0.010062   0.001041   0.000957   0.001263
    24  H    0.000039   0.001088   0.000693   0.000035   0.000003  -0.000105
    25  H   -0.000056   0.000316  -0.000173  -0.000011   0.000079   0.000043
    26  C    0.000316  -0.066984  -0.025997   0.000773  -0.000751  -0.000766
    27  N   -0.000173  -0.025997   0.111642  -0.001565  -0.000933  -0.001100
    28  H   -0.000011   0.000773  -0.001565   0.002509   0.000020   0.000060
    29  H    0.000079  -0.000751  -0.000933   0.000020   0.000388   0.000063
    30  H    0.000043  -0.000766  -0.001100   0.000060   0.000063   0.000759
    31  H    0.000001  -0.000210  -0.002140  -0.000114   0.000008   0.000061
    32  O    0.000021   0.016128  -0.019389   0.000498   0.000304  -0.000021
    33  O   -0.000050   0.002901   0.000266   0.000057   0.000028  -0.000188
    34  H    0.000071   0.000065   0.000001   0.000000  -0.000021   0.000060
    35  Cu  -0.000575   0.031671   0.017865  -0.000100   0.000090  -0.000562
    36  Cl  -0.000060   0.002311   0.009062  -0.000074  -0.000180  -0.000241
              31         32         33         34         35         36
     1  C    0.000023   0.000169   0.000002  -0.000001  -0.002149  -0.000405
     2  C   -0.000045  -0.000662  -0.000010   0.000012   0.006540   0.001809
     3  C   -0.000233  -0.001367  -0.000023   0.000011   0.012711   0.002656
     4  H   -0.000004   0.000014   0.000000   0.000000   0.000043  -0.000057
     5  H   -0.000004  -0.000018   0.000000   0.000000   0.000066   0.000074
     6  C    0.001280   0.004507   0.000051  -0.000004  -0.052452  -0.006990
     7  H    0.000007  -0.000008   0.000000   0.000000   0.000458  -0.000081
     8  H    0.000017   0.000068   0.000001  -0.000001  -0.000076  -0.000100
     9  N   -0.000892   0.000760  -0.000060  -0.000010   0.015931  -0.007896
    10  H    0.000007   0.000039   0.000000  -0.000001  -0.000754  -0.000152
    11  H   -0.000034  -0.000459  -0.000010   0.000002   0.001754   0.001096
    12  H   -0.000236  -0.001737  -0.000070   0.000020   0.001101   0.000994
    13  C   -0.000733  -0.001537  -0.000029  -0.000032   0.032382  -0.000602
    14  H   -0.000021   0.000013   0.000002  -0.000002  -0.004354   0.001093
    15  O   -0.000020  -0.000866  -0.000011   0.000024  -0.001599   0.000186
    16  O    0.000006  -0.000030   0.000000   0.000001  -0.000122   0.000003
    17  H   -0.000014  -0.000004   0.000000   0.000000  -0.000027   0.000020
    18  C   -0.000433  -0.001346  -0.000039   0.000041   0.016049   0.000539
    19  C    0.000731   0.000926  -0.000081   0.000004  -0.002754  -0.000537
    20  C   -0.001099  -0.004265   0.000461  -0.000418  -0.001645   0.001055
    21  H   -0.000060  -0.000044  -0.000023   0.000019  -0.000890  -0.000031
    22  H    0.000021  -0.000071  -0.000014  -0.000004   0.000576   0.000036
    23  C    0.001077  -0.012195  -0.006026   0.001087  -0.029007  -0.004462
    24  H   -0.000001  -0.000035   0.000146  -0.000141  -0.000032   0.000014
    25  H    0.000001   0.000021  -0.000050   0.000071  -0.000575  -0.000060
    26  C   -0.000210   0.016128   0.002901   0.000065   0.031671   0.002311
    27  N   -0.002140  -0.019389   0.000266   0.000001   0.017865   0.009062
    28  H   -0.000114   0.000498   0.000057   0.000000  -0.000100  -0.000074
    29  H    0.000008   0.000304   0.000028  -0.000021   0.000090  -0.000180
    30  H    0.000061  -0.000021  -0.000188   0.000060  -0.000562  -0.000241
    31  H   -0.003227  -0.000183   0.000042  -0.000013   0.002882   0.000273
    32  O   -0.000183   0.088955   0.000041  -0.000018  -0.028463  -0.008166
    33  O    0.000042   0.000041   0.003732  -0.001027  -0.000825  -0.000015
    34  H   -0.000013  -0.000018  -0.001027   0.001294   0.000297  -0.000003
    35  Cu   0.002882  -0.028463  -0.000825   0.000297   0.731496   0.001615
    36  Cl   0.000273  -0.008166  -0.000015  -0.000003   0.001615   0.084628
 Mulliken charges and spin densities:
               1          2
     1  C   -0.257502   0.003005
     2  C   -0.172759  -0.005076
     3  C   -0.400623   0.005332
     4  H    0.168503   0.000257
     5  H    0.170887   0.000113
     6  C    0.112054  -0.015230
     7  H    0.167985   0.000791
     8  H    0.201371  -0.000511
     9  N   -0.413233   0.088506
    10  H    0.161270  -0.000070
    11  H    0.187434   0.001969
    12  H    0.407261  -0.002823
    13  C    0.412465   0.002151
    14  H    0.247054   0.001203
    15  O   -0.447078  -0.001404
    16  O   -0.402598   0.000040
    17  H    0.441681  -0.000121
    18  C    0.052834  -0.006395
    19  C   -0.404044   0.000734
    20  C   -0.211929   0.002309
    21  H    0.166985  -0.000212
    22  H    0.191361   0.000530
    23  C   -0.365040  -0.012993
    24  H    0.181095   0.000023
    25  H    0.192868  -0.000085
    26  C    0.759062   0.009038
    27  N   -0.228969   0.072827
    28  H    0.166586   0.002298
    29  H    0.157368   0.000288
    30  H    0.233198   0.000136
    31  H    0.440253  -0.003282
    32  O   -0.425642   0.031556
    33  O   -0.399210  -0.000772
    34  H    0.455276   0.001314
    35  Cu  -0.046755   0.747140
    36  Cl  -0.499470   0.077413
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.081888   0.003375
     2  C    0.175945  -0.003177
     3  C   -0.031267   0.005613
     6  C    0.359109  -0.014027
     9  N   -0.005972   0.085684
    13  C    0.412465   0.002151
    15  O   -0.447078  -0.001404
    16  O    0.039083  -0.000081
    18  C    0.376788  -0.003810
    19  C   -0.045698   0.001052
    20  C    0.162034   0.002247
    23  C   -0.131841  -0.012858
    26  C    0.759062   0.009038
    27  N    0.211284   0.069545
    32  O   -0.425642   0.031556
    33  O    0.056065   0.000542
    35  Cu  -0.046755   0.747140
    36  Cl  -0.499470   0.077413
 APT charges:
               1
     1  C    0.079362
     2  C    0.354831
     3  C    0.046959
     4  H   -0.019229
     5  H   -0.023313
     6  C    0.165700
     7  H   -0.005696
     8  H   -0.023474
     9  N   -0.711820
    10  H   -0.000858
    11  H    0.013410
    12  H    0.185036
    13  C    1.603851
    14  H    0.063656
    15  O   -1.147325
    16  O   -0.988563
    17  H    0.444339
    18  C    0.355729
    19  C    0.078254
    20  C    0.080918
    21  H   -0.023545
    22  H    0.001369
    23  C    0.155576
    24  H    0.005026
    25  H   -0.009379
    26  C    1.667134
    27  N   -0.757975
    28  H   -0.011764
    29  H   -0.000837
    30  H    0.023045
    31  H    0.217978
    32  O   -1.188699
    33  O   -0.998144
    34  H    0.461049
    35  Cu   1.798024
    36  Cl  -0.890624
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.036819
     2  C    0.367382
     3  C    0.017788
     6  C    0.229357
     9  N   -0.526784
    13  C    1.603851
    15  O   -1.147325
    16  O   -0.544224
    18  C    0.343128
    19  C    0.056077
    20  C    0.076566
    23  C    0.178621
    26  C    1.667134
    27  N   -0.539997
    32  O   -1.188699
    33  O   -0.537095
    35  Cu   1.798024
    36  Cl  -0.890624
 Electronic spatial extent (au):  <R**2>=           5569.3885
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.0113    Y=             12.8179    Z=             -8.1085  Tot=             15.4633
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -39.1177   YY=           -118.5798   ZZ=           -125.6604
   XY=             -0.2751   XZ=              3.5456   YZ=              7.5869
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             55.3349   YY=            -24.1272   ZZ=            -31.2078
   XY=             -0.2751   XZ=              3.5456   YZ=              7.5869
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -49.5004  YYY=             45.7358  ZZZ=            -27.4689  XYY=             -7.2762
  XXY=              6.8089  XXZ=            -77.8097  XZZ=            -19.2596  YZZ=             32.0627
  YYZ=            -14.5285  XYZ=             -1.6043
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3064.0631 YYYY=          -1562.1306 ZZZZ=          -1155.3873 XXXY=             13.5955
 XXXZ=             15.9068 YYYX=            -19.3587 YYYZ=             35.9096 ZZZX=            -14.2863
 ZZZY=             29.0648 XXYY=           -932.9492 XXZZ=           -796.5460 YYZZ=           -479.0467
 XXYZ=             77.7177 YYXZ=              9.1064 ZZXY=             36.3352
 N-N= 2.158650707000D+03 E-N=-1.117956202798D+04  KE= 2.892777451068D+03
  Exact polarizability: 228.544   1.494 198.394   7.979  -2.081 188.335
 Approx polarizability: 194.546  -0.420 173.578   6.562  -2.773 173.003
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00293       3.29279       1.17495       1.09836
     2  C(13)             -0.00139      -1.56126      -0.55709      -0.52078
     3  C(13)              0.00238       2.67042       0.95287       0.89076
     4  H(1)               0.00016       0.71174       0.25397       0.23741
     5  H(1)              -0.00005      -0.23544      -0.08401      -0.07854
     6  C(13)             -0.00232      -2.61364      -0.93261      -0.87181
     7  H(1)               0.00023       1.02430       0.36550       0.34167
     8  H(1)              -0.00004      -0.17405      -0.06211      -0.05806
     9  N(14)              0.09083      29.34685      10.47169       9.78906
    10  H(1)               0.00003       0.14268       0.05091       0.04759
    11  H(1)               0.00043       1.91344       0.68276       0.63825
    12  H(1)              -0.00138      -6.18026      -2.20527      -2.06151
    13  C(13)              0.00003       0.03672       0.01310       0.01225
    14  H(1)               0.00035       1.55485       0.55481       0.51864
    15  O(17)             -0.00228       1.38343       0.49364       0.46146
    16  O(17)             -0.00023       0.13758       0.04909       0.04589
    17  H(1)              -0.00001      -0.04302      -0.01535      -0.01435
    18  C(13)             -0.00174      -1.95740      -0.69845      -0.65292
    19  C(13)              0.00197       2.21744       0.79124       0.73966
    20  C(13)              0.00032       0.35557       0.12688       0.11861
    21  H(1)              -0.00005      -0.23072      -0.08233      -0.07696
    22  H(1)               0.00022       0.99646       0.35556       0.33238
    23  C(13)             -0.00198      -2.22370      -0.79347      -0.74175
    24  H(1)               0.00000      -0.02107      -0.00752      -0.00703
    25  H(1)               0.00003       0.14168       0.05056       0.04726
    26  C(13)             -0.00238      -2.67447      -0.95432      -0.89211
    27  N(14)              0.06883      22.23849       7.93525       7.41796
    28  H(1)               0.00069       3.08916       1.10229       1.03043
    29  H(1)               0.00013       0.56176       0.20045       0.18738
    30  H(1)               0.00020       0.87500       0.31222       0.29187
    31  H(1)              -0.00156      -6.96101      -2.48386      -2.32194
    32  O(17)              0.07220     -43.76699     -15.61715     -14.59910
    33  O(17)              0.00579      -3.50937      -1.25223      -1.17060
    34  H(1)               0.00051       2.29932       0.82045       0.76697
    35  Cu(63)            -0.05105     -60.54592     -21.60429     -20.19595
    36  Cl(35)             0.04167      18.27055       6.51939       6.09440
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.005253     -0.001642     -0.003611
     2   Atom        0.002181      0.000942     -0.003124
     3   Atom        0.005181     -0.002459     -0.002723
     4   Atom        0.001721     -0.000816     -0.000905
     5   Atom        0.000860      0.000596     -0.001456
     6   Atom        0.009132     -0.004870     -0.004262
     7   Atom        0.002286     -0.001080     -0.001206
     8   Atom        0.001542     -0.001097     -0.000444
     9   Atom        0.084846     -0.017938     -0.066909
    10   Atom       -0.001472      0.003718     -0.002246
    11   Atom        0.001821     -0.002290      0.000468
    12   Atom       -0.002229      0.003847     -0.001618
    13   Atom        0.002130     -0.003489      0.001359
    14   Atom        0.009116     -0.003719     -0.005397
    15   Atom       -0.002684     -0.004806      0.007490
    16   Atom        0.000888     -0.001057      0.000169
    17   Atom        0.001075     -0.001033     -0.000042
    18   Atom       -0.001567      0.007141     -0.005575
    19   Atom        0.002157      0.000820     -0.002976
    20   Atom        0.004350     -0.001819     -0.002530
    21   Atom        0.000217      0.000701     -0.000918
    22   Atom        0.000399      0.000774     -0.001174
    23   Atom        0.006760     -0.002066     -0.004694
    24   Atom        0.002017     -0.000923     -0.001094
    25   Atom        0.003416     -0.001450     -0.001966
    26   Atom        0.009429      0.000890     -0.010319
    27   Atom        0.012066      0.002146     -0.014212
    28   Atom       -0.001919      0.005563     -0.003644
    29   Atom       -0.002661      0.006017     -0.003356
    30   Atom        0.001957     -0.002738      0.000781
    31   Atom       -0.006662     -0.005681      0.012343
    32   Atom        0.070220      0.013695     -0.083915
    33   Atom        0.009139     -0.002690     -0.006450
    34   Atom        0.002286     -0.001101     -0.001184
    35   Atom        1.516745      0.309155     -1.825900
    36   Atom       -0.148674     -0.052551      0.201225
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.004171     -0.000211      0.000204
     2   Atom        0.007031      0.004036      0.003555
     3   Atom        0.002656     -0.002329     -0.000624
     4   Atom        0.001318      0.000876      0.000207
     5   Atom        0.002009     -0.000060     -0.000167
     6   Atom        0.000082     -0.005186      0.000365
     7   Atom        0.000236     -0.000724     -0.000081
     8   Atom        0.001376     -0.001859     -0.000895
     9   Atom        0.111466     -0.062076     -0.039715
    10   Atom        0.003832      0.001309      0.003167
    11   Atom        0.004009      0.005227      0.002877
    12   Atom        0.008680     -0.003188     -0.015472
    13   Atom       -0.001980     -0.006538      0.002321
    14   Atom       -0.002879     -0.000526     -0.000293
    15   Atom       -0.002612     -0.007442      0.006201
    16   Atom       -0.000858     -0.002318      0.000890
    17   Atom       -0.000548     -0.001638      0.000415
    18   Atom       -0.006489      0.000789     -0.000811
    19   Atom       -0.004283      0.000620     -0.000639
    20   Atom       -0.002142      0.000284     -0.000367
    21   Atom       -0.002021      0.001034     -0.001149
    22   Atom       -0.001837     -0.000080      0.000197
    23   Atom        0.000663      0.005755     -0.001673
    24   Atom       -0.000985      0.000755     -0.000229
    25   Atom       -0.001868     -0.000871      0.000153
    26   Atom        0.001582      0.009055     -0.006112
    27   Atom       -0.085793      0.076706     -0.073090
    28   Atom       -0.005797     -0.001814      0.004011
    29   Atom       -0.001786      0.000662     -0.001611
    30   Atom       -0.000136      0.004600     -0.000455
    31   Atom       -0.004378      0.001888     -0.012666
    32   Atom        0.131364      0.004599      0.014935
    33   Atom        0.003634      0.003443     -0.001307
    34   Atom        0.001044      0.001125      0.000141
    35   Atom        1.393532      1.435825     -2.387027
    36   Atom       -0.106760      0.168951     -0.261590
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0039    -0.521    -0.186    -0.174  0.3058 -0.6337  0.7106
     1 C(13)  Bbb    -0.0033    -0.447    -0.160    -0.149 -0.2964  0.6459  0.7036
              Bcc     0.0072     0.969     0.346     0.323  0.9048  0.4257 -0.0097
 
              Baa    -0.0055    -0.742    -0.265    -0.247  0.7228 -0.6325 -0.2785
     2 C(13)  Bbb    -0.0052    -0.696    -0.248    -0.232 -0.0543 -0.4538  0.8895
              Bcc     0.0107     1.437     0.513     0.479  0.6890  0.6277  0.3623
 
              Baa    -0.0034    -0.459    -0.164    -0.153  0.3697 -0.5243  0.7671
     3 C(13)  Bbb    -0.0032    -0.432    -0.154    -0.144 -0.0897  0.8016  0.5911
              Bcc     0.0066     0.890     0.318     0.297  0.9248  0.2873 -0.2493
 
              Baa    -0.0014    -0.772    -0.275    -0.258 -0.4450  0.7932  0.4158
     4 H(1)   Bbb    -0.0011    -0.568    -0.203    -0.190 -0.0458 -0.4838  0.8740
              Bcc     0.0025     1.340     0.478     0.447  0.8944  0.3699  0.2516
 
              Baa    -0.0015    -0.797    -0.284    -0.266 -0.2236  0.2894  0.9307
     5 H(1)   Bbb    -0.0013    -0.669    -0.239    -0.223 -0.6471  0.6700 -0.3638
              Bcc     0.0027     1.466     0.523     0.489  0.7289  0.6836 -0.0375
 
              Baa    -0.0061    -0.824    -0.294    -0.275  0.3099 -0.2802  0.9085
     6 C(13)  Bbb    -0.0048    -0.639    -0.228    -0.213  0.0930  0.9599  0.2644
              Bcc     0.0109     1.463     0.522     0.488  0.9462 -0.0026 -0.3236
 
              Baa    -0.0014    -0.723    -0.258    -0.241  0.1855  0.1268  0.9744
     7 H(1)   Bbb    -0.0011    -0.583    -0.208    -0.195 -0.0929  0.9895 -0.1111
              Bcc     0.0024     1.306     0.466     0.436  0.9782  0.0699 -0.1953
 
              Baa    -0.0017    -0.924    -0.330    -0.308 -0.1258  0.8904  0.4375
     8 H(1)   Bbb    -0.0015    -0.822    -0.293    -0.274  0.5858 -0.2893  0.7571
              Bcc     0.0033     1.746     0.623     0.582  0.8006  0.3516 -0.4852
 
              Baa    -0.0893    -3.444    -1.229    -1.149 -0.5548  0.8292 -0.0675
     9 N(14)  Bbb    -0.0891    -3.434    -1.226    -1.146  0.2038  0.2141  0.9553
              Bcc     0.1783     6.878     2.454     2.294  0.8066  0.5163 -0.2878
 
              Baa    -0.0038    -2.034    -0.726    -0.678  0.5149 -0.5415  0.6645
    10 H(1)   Bbb    -0.0032    -1.706    -0.609    -0.569  0.7415 -0.1076 -0.6622
              Bcc     0.0070     3.740     1.334     1.247  0.4301  0.8338  0.3462
 
              Baa    -0.0048    -2.558    -0.913    -0.853 -0.6167  0.7626  0.1956
    11 H(1)   Bbb    -0.0038    -2.046    -0.730    -0.682 -0.3696 -0.4998  0.7833
              Bcc     0.0086     4.604     1.643     1.536  0.6951  0.4107  0.5901
 
              Baa    -0.0155    -8.268    -2.950    -2.758 -0.2751  0.6728  0.6868
    12 H(1)   Bbb    -0.0047    -2.529    -0.902    -0.844  0.8895 -0.0930  0.4474
              Bcc     0.0202    10.797     3.853     3.602  0.3649  0.7340 -0.5728
 
              Baa    -0.0049    -0.664    -0.237    -0.221  0.5612 -0.3952  0.7272
    13 C(13)  Bbb    -0.0041    -0.548    -0.195    -0.183  0.4364  0.8879  0.1457
              Bcc     0.0090     1.212     0.432     0.404  0.7033 -0.2356 -0.6708
 
              Baa    -0.0055    -2.956    -1.055    -0.986  0.0929  0.2994  0.9496
    14 H(1)   Bbb    -0.0042    -2.243    -0.801    -0.748  0.1889  0.9311 -0.3121
              Bcc     0.0097     5.200     1.855     1.734  0.9776 -0.2083 -0.0299
 
              Baa    -0.0075     0.546     0.195     0.182 -0.3164  0.8115 -0.4913
    15 O(17)  Bbb    -0.0063     0.455     0.162     0.152  0.8453  0.4762  0.2422
              Bcc     0.0138    -1.001    -0.357    -0.334 -0.4306  0.3387  0.8366
 
              Baa    -0.0018     0.134     0.048     0.045  0.5820 -0.2420  0.7763
    16 O(17)  Bbb    -0.0014     0.100     0.036     0.033  0.3669  0.9301  0.0149
              Bcc     0.0032    -0.234    -0.083    -0.078  0.7257 -0.2762 -0.6302
 
              Baa    -0.0012    -0.652    -0.232    -0.217  0.4885 -0.3467  0.8007
    17 H(1)   Bbb    -0.0012    -0.621    -0.222    -0.207  0.3559  0.9170  0.1800
              Bcc     0.0024     1.273     0.454     0.425  0.7967 -0.1970 -0.5714
 
              Baa    -0.0058    -0.775    -0.277    -0.259 -0.3690 -0.1276  0.9206
    18 C(13)  Bbb    -0.0049    -0.657    -0.234    -0.219  0.8014  0.4580  0.3847
              Bcc     0.0107     1.432     0.511     0.478 -0.4707  0.8798 -0.0667
 
              Baa    -0.0031    -0.415    -0.148    -0.138  0.1356  0.3027  0.9434
    19 C(13)  Bbb    -0.0028    -0.378    -0.135    -0.126  0.6412  0.6991 -0.3165
              Bcc     0.0059     0.793     0.283     0.265  0.7553 -0.6478  0.0993
 
              Baa    -0.0028    -0.374    -0.133    -0.125  0.1646  0.6472  0.7443
    20 C(13)  Bbb    -0.0023    -0.302    -0.108    -0.101  0.2560  0.7007 -0.6659
              Bcc     0.0050     0.676     0.241     0.226  0.9526 -0.3002  0.0503
 
              Baa    -0.0016    -0.842    -0.300    -0.281  0.7759  0.6131 -0.1487
    21 H(1)   Bbb    -0.0015    -0.807    -0.288    -0.269 -0.1169  0.3713  0.9211
              Bcc     0.0031     1.649     0.588     0.550 -0.6199  0.6973 -0.3598
 
              Baa    -0.0013    -0.696    -0.248    -0.232  0.6155  0.5933 -0.5187
    22 H(1)   Bbb    -0.0011    -0.608    -0.217    -0.203  0.4175  0.3127  0.8532
              Bcc     0.0024     1.304     0.465     0.435 -0.6684  0.7417  0.0552
 
              Baa    -0.0077    -1.028    -0.367    -0.343 -0.3649  0.3060  0.8793
    23 C(13)  Bbb    -0.0015    -0.200    -0.071    -0.067  0.1199  0.9520 -0.2816
              Bcc     0.0092     1.228     0.438     0.410  0.9233 -0.0027  0.3841
 
              Baa    -0.0013    -0.676    -0.241    -0.226 -0.2091  0.0511  0.9766
    24 H(1)   Bbb    -0.0012    -0.652    -0.233    -0.218  0.2883  0.9575  0.0116
              Bcc     0.0025     1.329     0.474     0.443  0.9344 -0.2840  0.2149
 
              Baa    -0.0022    -1.185    -0.423    -0.395  0.3181  0.6294  0.7090
    25 H(1)   Bbb    -0.0020    -1.042    -0.372    -0.348  0.1350  0.7102 -0.6910
              Bcc     0.0042     2.227     0.795     0.743  0.9384 -0.3155 -0.1410
 
              Baa    -0.0162    -2.167    -0.773    -0.723 -0.3320  0.3456  0.8777
    26 C(13)  Bbb     0.0031     0.422     0.151     0.141  0.1912  0.9358 -0.2961
              Bcc     0.0130     1.745     0.623     0.582  0.9237 -0.0695  0.3768
 
              Baa    -0.0796    -3.069    -1.095    -1.024  0.0101  0.6725  0.7401
    27 N(14)  Bbb    -0.0786    -3.031    -1.081    -1.011  0.7855  0.4527 -0.4220
              Bcc     0.1582     6.100     2.177     2.035  0.6188 -0.5856  0.5236
 
              Baa    -0.0054    -2.866    -1.023    -0.956 -0.5396 -0.5269  0.6566
    28 H(1)   Bbb    -0.0048    -2.534    -0.904    -0.845  0.7115  0.1315  0.6902
              Bcc     0.0101     5.401     1.927     1.801 -0.4500  0.8397  0.3040
 
              Baa    -0.0038    -2.022    -0.721    -0.674 -0.4159  0.0732  0.9065
    29 H(1)   Bbb    -0.0029    -1.533    -0.547    -0.511  0.8878  0.2486  0.3873
              Bcc     0.0067     3.555     1.268     1.186 -0.1970  0.9658 -0.1684
 
              Baa    -0.0034    -1.798    -0.642    -0.600 -0.5994  0.3781  0.7055
    30 H(1)   Bbb    -0.0027    -1.416    -0.505    -0.472  0.2824  0.9246 -0.2557
              Bcc     0.0060     3.215     1.147     1.072  0.7490 -0.0460  0.6610
 
              Baa    -0.0136    -7.264    -2.592    -2.423  0.4196  0.8274  0.3732
    31 H(1)   Bbb    -0.0058    -3.088    -1.102    -1.030  0.8966 -0.3138 -0.3125
              Bcc     0.0194    10.352     3.694     3.453  0.1415 -0.4658  0.8735
 
              Baa    -0.0980     7.095     2.532     2.367 -0.5078  0.6694 -0.5422
    32 O(17)  Bbb    -0.0789     5.711     2.038     1.905 -0.3742  0.3955  0.8388
              Bcc     0.1770   -12.806    -4.569    -4.271  0.7760  0.6288  0.0497
 
              Baa    -0.0080     0.582     0.208     0.194 -0.2597  0.3918  0.8826
    33 O(17)  Bbb    -0.0026     0.191     0.068     0.064 -0.1461  0.8875 -0.4370
              Bcc     0.0107    -0.773    -0.276    -0.258  0.9546  0.2424  0.1733
 
              Baa    -0.0016    -0.863    -0.308    -0.288 -0.3623  0.5230  0.7716
    34 H(1)   Bbb    -0.0013    -0.679    -0.242    -0.227 -0.0561  0.8141 -0.5781
              Bcc     0.0029     1.542     0.550     0.514  0.9304  0.2527  0.2656
 
              Baa    -4.0665  -575.735  -205.437  -192.045 -0.3329  0.5311  0.7792
    35 Cu(63) Bbb     1.6278   230.463    82.235    76.874  0.4977 -0.6029  0.6236
              Bcc     2.4387   345.272   123.202   115.170  0.8009  0.5954 -0.0636
 
              Baa    -0.2177   -11.394    -4.066    -3.801  0.8186  0.5737  0.0281
    36 Cl(35) Bbb    -0.2160   -11.303    -4.033    -3.770 -0.4739  0.6468  0.5975
              Bcc     0.4337    22.697     8.099     7.571  0.3246 -0.5024  0.8014
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sat Mar 26 22:39:17 2022, MaxMem=  1073741824 cpu:         9.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     244
 Leave Link  701 at Sat Mar 26 22:40:40 2022, MaxMem=  1073741824 cpu:       247.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Mar 26 22:40:40 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Mar 26 23:12:35 2022, MaxMem=  1073741824 cpu:      5887.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.18475439D+00 5.04295189D+00-3.19012110D+00
 Polarizability= 2.28543970D+02 1.49392948D+00 1.98393895D+02
                 7.97856991D+00-2.08131136D+00 1.88334598D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000009372   -0.000001582   -0.000016500
      2        6           0.000002415   -0.000004280   -0.000010668
      3        6           0.000015360   -0.000013316   -0.000014343
      4        1          -0.000005542    0.000012715    0.000005391
      5        1           0.000003277    0.000008671    0.000021768
      6        6          -0.000003520    0.000001167   -0.000053935
      7        1          -0.000017328   -0.000027799   -0.000021579
      8        1           0.000029852   -0.000012200   -0.000015036
      9        7          -0.000035000   -0.000029823    0.000031868
     10        1          -0.000015205    0.000026571   -0.000030388
     11        1          -0.000003432    0.000008176   -0.000000074
     12        1           0.000029340    0.000034271    0.000058304
     13        6           0.000004933    0.000042690    0.000038289
     14        1           0.000013087   -0.000004797   -0.000018429
     15        8          -0.000013684   -0.000012712   -0.000004184
     16        8          -0.000008152   -0.000031885   -0.000026492
     17        1          -0.000000842    0.000014562    0.000057716
     18        6          -0.000007307    0.000010111    0.000079323
     19        6          -0.000005759   -0.000005984    0.000031161
     20        6           0.000041619   -0.000021677    0.000081913
     21        1          -0.000005814    0.000016156   -0.000007337
     22        1           0.000006208    0.000004095    0.000017753
     23        6          -0.000021196   -0.000028959   -0.000001414
     24        1           0.000001128   -0.000016856    0.000004813
     25        1          -0.000022689   -0.000034183    0.000008318
     26        6          -0.000011094    0.000064661   -0.000046354
     27        7          -0.000009710    0.000052777   -0.000034671
     28        1           0.000006372    0.000072900   -0.000108905
     29        1          -0.000024405   -0.000014477   -0.000007649
     30        1          -0.000027642    0.000001398    0.000066826
     31        1           0.000004274    0.000007855   -0.000002187
     32        8           0.000000429   -0.000027975   -0.000037899
     33        8           0.000009125    0.000001984    0.000018618
     34        1           0.000043241   -0.000035722   -0.000113531
     35       29           0.000038581   -0.000113517    0.000064866
     36       17          -0.000001547    0.000056985   -0.000015351
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000113531 RMS     0.000033724
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Mar 26 23:12:36 2022, MaxMem=  1073741824 cpu:         2.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000122424 RMS     0.000031441
 Search for a local minimum.
 Step number   1 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31441D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00036   0.00062   0.00109   0.00349   0.00415
     Eigenvalues ---    0.00507   0.00649   0.00954   0.01183   0.01283
     Eigenvalues ---    0.01296   0.01504   0.01768   0.01845   0.01999
     Eigenvalues ---    0.02242   0.02615   0.02801   0.03257   0.03559
     Eigenvalues ---    0.03687   0.04035   0.04195   0.04266   0.04290
     Eigenvalues ---    0.04339   0.04413   0.04479   0.04599   0.04673
     Eigenvalues ---    0.04733   0.04924   0.04990   0.05222   0.05353
     Eigenvalues ---    0.05371   0.05479   0.05631   0.05857   0.06348
     Eigenvalues ---    0.06389   0.06537   0.06617   0.06654   0.06737
     Eigenvalues ---    0.06827   0.07259   0.07353   0.07827   0.09029
     Eigenvalues ---    0.09385   0.09589   0.09709   0.10401   0.10489
     Eigenvalues ---    0.11674   0.14881   0.16314   0.16755   0.17567
     Eigenvalues ---    0.18063   0.18295   0.21083   0.21718   0.23737
     Eigenvalues ---    0.23777   0.24470   0.24952   0.25131   0.25604
     Eigenvalues ---    0.25742   0.25868   0.28496   0.30091   0.30262
     Eigenvalues ---    0.30772   0.31935   0.32093   0.33768   0.35479
     Eigenvalues ---    0.35655   0.35664   0.35733   0.35958   0.36021
     Eigenvalues ---    0.36262   0.36542   0.36633   0.36725   0.36727
     Eigenvalues ---    0.36934   0.37192   0.37264   0.40546   0.46549
     Eigenvalues ---    0.47589   0.51455   0.52592   0.55604   0.55995
     Eigenvalues ---    0.81684   0.90985
 Eigenvalue     1 is  -3.61D-04 should be greater than     0.000000 Eigenvector:
                         D100       D96      D117      D123       D98
   1                   -0.23226  -0.22607   0.22261   0.22050  -0.21031
                         D101      D120       D97       D99      D110
   1                   -0.20680   0.20404  -0.20061  -0.18484   0.18381
 RFO step:  Lambda=-4.19230055D-04 EMin=-3.60921811D-04
 Linear search not attempted -- first point.
 Maximum step size (   0.010) exceeded in Quadratic search.
    -- Step size scaled by   0.105
 Iteration  1 RMS(Cart)=  0.00894285 RMS(Int)=  0.00002229
 Iteration  2 RMS(Cart)=  0.00004189 RMS(Int)=  0.00000446
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000446
 ITry= 1 IFail=0 DXMaxC= 5.50D-02 DCOld= 1.00D+10 DXMaxT= 1.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91537   0.00000   0.00000   0.00001   0.00001   2.91537
    R2        2.92076   0.00000   0.00000  -0.00004  -0.00004   2.92072
    R3        2.04859   0.00000   0.00000   0.00001   0.00001   2.04859
    R4        2.04847   0.00001   0.00000  -0.00001  -0.00001   2.04846
    R5        2.80278   0.00006   0.00000   0.00002   0.00002   2.80279
    R6        2.04522   0.00001   0.00000  -0.00001  -0.00001   2.04521
    R7        2.04633   0.00000   0.00000  -0.00002  -0.00002   2.04631
    R8        2.88767  -0.00005   0.00000   0.00000   0.00000   2.88767
    R9        2.04924   0.00003   0.00000  -0.00001  -0.00001   2.04923
   R10        2.05321  -0.00002   0.00000   0.00001   0.00001   2.05322
   R11        2.78694  -0.00002   0.00000  -0.00003  -0.00003   2.78691
   R12        2.84739   0.00005   0.00000  -0.00002  -0.00002   2.84736
   R13        2.05860   0.00001   0.00000  -0.00002  -0.00002   2.05858
   R14        1.91444   0.00007   0.00000  -0.00009  -0.00009   1.91436
   R15        3.85408   0.00002   0.00000   0.00007   0.00007   3.85414
   R16        2.28614  -0.00001   0.00000  -0.00004  -0.00004   2.28610
   R17        2.48482   0.00004   0.00000   0.00007   0.00007   2.48489
   R18        1.81294   0.00000   0.00000   0.00000   0.00000   1.81294
   R19        2.86937   0.00003   0.00000   0.00001   0.00001   2.86937
   R20        2.82843   0.00006   0.00000  -0.00036  -0.00037   2.82807
   R21        2.05037   0.00011   0.00000   0.00007   0.00007   2.05043
   R22        2.04553   0.00000   0.00000   0.00002   0.00002   2.04555
   R23        2.87948   0.00004   0.00000   0.00009   0.00010   2.87957
   R24        2.05395  -0.00001   0.00000  -0.00002  -0.00002   2.05394
   R25        2.04882   0.00000   0.00000   0.00001   0.00001   2.04883
   R26        2.91565  -0.00006   0.00000   0.00010   0.00010   2.91574
   R27        2.04720   0.00000   0.00000   0.00007   0.00007   2.04727
   R28        2.05356   0.00000   0.00000   0.00001   0.00001   2.05357
   R29        2.83945   0.00005   0.00000  -0.00006  -0.00005   2.83939
   R30        2.80466   0.00005   0.00000   0.00004   0.00004   2.80470
   R31        2.05313   0.00006   0.00000   0.00021   0.00021   2.05334
   R32        2.30513  -0.00002   0.00000   0.00002   0.00002   2.30515
   R33        2.46195   0.00005   0.00000  -0.00004  -0.00004   2.46191
   R34        1.90720   0.00000   0.00000   0.00002   0.00002   1.90722
   R35        3.92272   0.00002   0.00000   0.00034   0.00033   3.92305
   R36        3.79610  -0.00003   0.00000  -0.00075  -0.00075   3.79535
   R37        1.81554  -0.00004   0.00000  -0.00008  -0.00008   1.81546
   R38        4.28135  -0.00002   0.00000   0.00024   0.00024   4.28159
    A1        1.84126  -0.00001   0.00000   0.00001   0.00001   1.84127
    A2        1.92725   0.00001   0.00000  -0.00005  -0.00005   1.92720
    A3        1.94189   0.00000   0.00000   0.00004   0.00004   1.94194
    A4        1.94482   0.00000   0.00000  -0.00005  -0.00005   1.94477
    A5        1.93014   0.00000   0.00000   0.00006   0.00006   1.93020
    A6        1.87940   0.00000   0.00000  -0.00001  -0.00001   1.87939
    A7        1.83815  -0.00002   0.00000   0.00006   0.00006   1.83821
    A8        1.98571  -0.00001   0.00000   0.00003   0.00003   1.98574
    A9        1.94943   0.00000   0.00000  -0.00002  -0.00002   1.94941
   A10        1.91263   0.00003   0.00000  -0.00011  -0.00011   1.91251
   A11        1.87542   0.00000   0.00000  -0.00002  -0.00002   1.87541
   A12        1.89861  -0.00001   0.00000   0.00005   0.00005   1.89866
   A13        1.79008   0.00003   0.00000  -0.00001  -0.00001   1.79006
   A14        1.95920  -0.00001   0.00000  -0.00002  -0.00002   1.95918
   A15        1.93389  -0.00001   0.00000   0.00000   0.00000   1.93390
   A16        1.95977  -0.00001   0.00000   0.00004   0.00004   1.95981
   A17        1.92946  -0.00002   0.00000   0.00001   0.00001   1.92947
   A18        1.89086   0.00002   0.00000  -0.00001  -0.00001   1.89085
   A19        1.82652   0.00000   0.00000  -0.00005  -0.00005   1.82647
   A20        2.11065   0.00000   0.00000  -0.00006  -0.00006   2.11059
   A21        1.91042  -0.00002   0.00000  -0.00001  -0.00001   1.91041
   A22        1.90305  -0.00002   0.00000   0.00004   0.00004   1.90309
   A23        1.86162   0.00001   0.00000   0.00006   0.00006   1.86168
   A24        1.83918   0.00003   0.00000   0.00004   0.00004   1.83922
   A25        1.79397   0.00000   0.00000   0.00010   0.00010   1.79407
   A26        1.85637   0.00002   0.00000  -0.00010  -0.00010   1.85627
   A27        2.17732  -0.00006   0.00000  -0.00091  -0.00091   2.17641
   A28        1.85753  -0.00003   0.00000  -0.00013  -0.00013   1.85740
   A29        1.90917   0.00004   0.00000   0.00071   0.00071   1.90988
   A30        1.84870   0.00002   0.00000   0.00037   0.00037   1.84907
   A31        2.10575  -0.00003   0.00000   0.00011   0.00011   2.10585
   A32        2.07864   0.00007   0.00000  -0.00013  -0.00013   2.07851
   A33        2.09775  -0.00005   0.00000   0.00003   0.00003   2.09778
   A34        1.97768   0.00007   0.00000  -0.00007  -0.00007   1.97760
   A35        1.83138  -0.00004   0.00000  -0.00006  -0.00007   1.83131
   A36        1.93267  -0.00002   0.00000   0.00024   0.00024   1.93291
   A37        1.99006   0.00003   0.00000  -0.00016  -0.00016   1.98991
   A38        1.90008   0.00005   0.00000   0.00004   0.00004   1.90013
   A39        1.91159   0.00000   0.00000  -0.00002  -0.00002   1.91157
   A40        1.89578  -0.00002   0.00000  -0.00004  -0.00004   1.89574
   A41        1.78983   0.00001   0.00000   0.00009   0.00009   1.78992
   A42        1.92856   0.00000   0.00000  -0.00008  -0.00008   1.92848
   A43        1.95952  -0.00001   0.00000   0.00002   0.00002   1.95954
   A44        1.92872   0.00000   0.00000   0.00025   0.00025   1.92898
   A45        1.96306   0.00001   0.00000  -0.00017  -0.00017   1.96289
   A46        1.89323  -0.00001   0.00000  -0.00010  -0.00010   1.89312
   A47        1.78904   0.00000   0.00000   0.00068   0.00067   1.78971
   A48        1.97820   0.00001   0.00000  -0.00022  -0.00022   1.97798
   A49        1.92486   0.00001   0.00000  -0.00028  -0.00028   1.92457
   A50        1.94857  -0.00001   0.00000   0.00022   0.00022   1.94879
   A51        1.93082  -0.00002   0.00000  -0.00039  -0.00038   1.93043
   A52        1.89146   0.00000   0.00000  -0.00001  -0.00001   1.89145
   A53        1.98051  -0.00002   0.00000   0.00020   0.00021   1.98072
   A54        1.85907   0.00001   0.00000   0.00051   0.00051   1.85958
   A55        1.92362  -0.00002   0.00000   0.00073   0.00073   1.92435
   A56        1.90623   0.00000   0.00000  -0.00017  -0.00018   1.90606
   A57        1.88151   0.00003   0.00000  -0.00109  -0.00109   1.88042
   A58        1.91242   0.00000   0.00000  -0.00019  -0.00018   1.91224
   A59        2.12377   0.00000   0.00000   0.00010   0.00009   2.12386
   A60        2.08710   0.00010   0.00000   0.00012   0.00012   2.08723
   A61        2.07230  -0.00011   0.00000  -0.00021  -0.00021   2.07209
   A62        1.87494   0.00000   0.00000  -0.00021  -0.00021   1.87473
   A63        1.89754  -0.00001   0.00000  -0.00014  -0.00015   1.89739
   A64        2.00449   0.00005   0.00000   0.00163   0.00164   2.00613
   A65        1.87087   0.00001   0.00000  -0.00011  -0.00011   1.87076
   A66        1.94142  -0.00003   0.00000   0.00005   0.00004   1.94146
   A67        1.87005  -0.00002   0.00000  -0.00132  -0.00132   1.86873
   A68        2.03620   0.00000   0.00000   0.00038   0.00036   2.03656
   A69        1.98935   0.00012   0.00000   0.00009   0.00009   1.98945
   A70        1.65852   0.00003   0.00000  -0.00047  -0.00048   1.65805
   A71        1.64766  -0.00005   0.00000  -0.00092  -0.00094   1.64673
   A72        1.41618   0.00003   0.00000  -0.00011  -0.00010   1.41608
   A73        2.82525   0.00001   0.00000   0.00533   0.00533   2.83058
   A74        1.60248  -0.00003   0.00000  -0.00103  -0.00098   1.60150
   A75        3.07471   0.00006   0.00000  -0.00058  -0.00058   3.07413
   A76        2.98116   0.00007   0.00000   0.00624   0.00624   2.98740
    D1       -0.25314   0.00001   0.00000   0.00070   0.00070  -0.25244
    D2       -2.34803  -0.00001   0.00000   0.00078   0.00078  -2.34725
    D3        1.77733   0.00000   0.00000   0.00071   0.00071   1.77804
    D4       -2.35659   0.00001   0.00000   0.00079   0.00079  -2.35580
    D5        1.83170  -0.00001   0.00000   0.00087   0.00087   1.83257
    D6       -0.32611   0.00000   0.00000   0.00080   0.00080  -0.32532
    D7        1.84065   0.00000   0.00000   0.00080   0.00080   1.84145
    D8       -0.25425  -0.00002   0.00000   0.00088   0.00088  -0.25337
    D9       -2.41207   0.00000   0.00000   0.00081   0.00081  -2.41126
   D10       -0.21060   0.00000   0.00000  -0.00062  -0.00062  -0.21121
   D11       -2.31775   0.00000   0.00000  -0.00064  -0.00064  -2.31839
   D12        1.84881  -0.00001   0.00000  -0.00061  -0.00061   1.84820
   D13        1.88131   0.00000   0.00000  -0.00070  -0.00070   1.88060
   D14       -0.22584   0.00001   0.00000  -0.00073  -0.00073  -0.22657
   D15       -2.34247  -0.00001   0.00000  -0.00070  -0.00070  -2.34317
   D16       -2.31211   0.00000   0.00000  -0.00071  -0.00071  -2.31281
   D17        1.86393   0.00001   0.00000  -0.00073  -0.00073   1.86320
   D18       -0.25270  -0.00001   0.00000  -0.00071  -0.00071  -0.25340
   D19        0.63463  -0.00001   0.00000  -0.00048  -0.00048   0.63414
   D20       -1.31398   0.00001   0.00000  -0.00035  -0.00035  -1.31433
   D21        2.81404   0.00000   0.00000  -0.00004  -0.00004   2.81400
   D22        2.77714  -0.00001   0.00000  -0.00047  -0.00047   2.77667
   D23        0.82853   0.00001   0.00000  -0.00033  -0.00033   0.82820
   D24       -1.32663   0.00000   0.00000  -0.00003  -0.00003  -1.32666
   D25       -1.44583  -0.00001   0.00000  -0.00048  -0.00048  -1.44631
   D26        2.88875   0.00001   0.00000  -0.00035  -0.00035   2.88840
   D27        0.73358   0.00001   0.00000  -0.00004  -0.00004   0.73354
   D28        0.61001   0.00001   0.00000   0.00032   0.00032   0.61033
   D29        2.76281  -0.00002   0.00000   0.00029   0.00029   2.76309
   D30       -1.37964   0.00000   0.00000   0.00028   0.00028  -1.37935
   D31        2.71676   0.00001   0.00000   0.00031   0.00031   2.71707
   D32       -1.41363  -0.00002   0.00000   0.00028   0.00028  -1.41335
   D33        0.72712   0.00000   0.00000   0.00027   0.00027   0.72739
   D34       -1.45253   0.00001   0.00000   0.00033   0.00033  -1.45221
   D35        0.70026  -0.00001   0.00000   0.00029   0.00029   0.70056
   D36        2.84101   0.00000   0.00000   0.00029   0.00029   2.84129
   D37       -0.78384   0.00001   0.00000   0.00010   0.00010  -0.78374
   D38        1.16390   0.00002   0.00000  -0.00001  -0.00001   1.16389
   D39       -3.12935   0.00005   0.00000   0.00069   0.00069  -3.12865
   D40       -3.06517   0.00002   0.00000   0.00019   0.00019  -3.06498
   D41       -1.11743   0.00004   0.00000   0.00007   0.00007  -1.11735
   D42        0.87251   0.00007   0.00000   0.00078   0.00078   0.87329
   D43        1.23997  -0.00001   0.00000   0.00009   0.00009   1.24006
   D44       -3.09548   0.00001   0.00000  -0.00002  -0.00002  -3.09550
   D45       -1.10554   0.00004   0.00000   0.00068   0.00068  -1.10486
   D46       -2.54261  -0.00002   0.00000  -0.00002  -0.00002  -2.54263
   D47        0.64805  -0.00002   0.00000  -0.00018  -0.00018   0.64787
   D48       -0.42648  -0.00003   0.00000  -0.00010  -0.00010  -0.42659
   D49        2.76417  -0.00004   0.00000  -0.00026  -0.00026   2.76392
   D50        1.56621  -0.00001   0.00000   0.00001   0.00001   1.56621
   D51       -1.52632  -0.00002   0.00000  -0.00015  -0.00015  -1.52647
   D52        1.89256   0.00005   0.00000   0.00502   0.00501   1.89757
   D53       -0.97857   0.00005   0.00000  -0.00039  -0.00039  -0.97896
   D54       -2.26159   0.00004   0.00000   0.00514   0.00514  -2.25645
   D55        1.15047   0.00004   0.00000  -0.00027  -0.00026   1.15020
   D56       -0.26595   0.00004   0.00000   0.00552   0.00551  -0.26043
   D57       -3.13708   0.00004   0.00000   0.00011   0.00012  -3.13696
   D58       -0.06073  -0.00004   0.00000   0.00032   0.00032  -0.06042
   D59        3.12969  -0.00005   0.00000   0.00016   0.00016   3.12985
   D60        0.65405   0.00000   0.00000   0.00098   0.00098   0.65504
   D61       -1.40195   0.00000   0.00000   0.00068   0.00068  -1.40127
   D62        2.76513   0.00001   0.00000   0.00085   0.00085   2.76598
   D63       -1.39336  -0.00003   0.00000   0.00085   0.00085  -1.39251
   D64        2.83382  -0.00004   0.00000   0.00055   0.00055   2.83437
   D65        0.71772  -0.00002   0.00000   0.00072   0.00072   0.71843
   D66        2.74563  -0.00001   0.00000   0.00083   0.00083   2.74646
   D67        0.68963  -0.00001   0.00000   0.00052   0.00052   0.69015
   D68       -1.42648   0.00000   0.00000   0.00070   0.00070  -1.42578
   D69       -0.36759  -0.00001   0.00000  -0.00412  -0.00412  -0.37171
   D70        1.65157   0.00000   0.00000  -0.00443  -0.00443   1.64714
   D71       -2.53725   0.00000   0.00000  -0.00516  -0.00515  -2.54241
   D72        1.70195  -0.00002   0.00000  -0.00385  -0.00385   1.69809
   D73       -2.56208  -0.00001   0.00000  -0.00417  -0.00417  -2.56625
   D74       -0.46772  -0.00001   0.00000  -0.00489  -0.00489  -0.47261
   D75       -2.51071  -0.00002   0.00000  -0.00388  -0.00388  -2.51459
   D76       -0.49155  -0.00001   0.00000  -0.00420  -0.00420  -0.49574
   D77        1.60281  -0.00001   0.00000  -0.00492  -0.00491   1.59790
   D78       -0.67771  -0.00001   0.00000   0.00241   0.00241  -0.67530
   D79       -2.78043   0.00000   0.00000   0.00183   0.00183  -2.77860
   D80        1.37864  -0.00003   0.00000   0.00220   0.00220   1.38084
   D81        1.37818   0.00000   0.00000   0.00248   0.00248   1.38066
   D82       -0.72455   0.00001   0.00000   0.00190   0.00190  -0.72265
   D83       -2.84866  -0.00002   0.00000   0.00227   0.00227  -2.84639
   D84       -2.78635  -0.00001   0.00000   0.00241   0.00241  -2.78394
   D85        1.39411   0.00000   0.00000   0.00183   0.00183   1.39594
   D86       -0.73001  -0.00002   0.00000   0.00221   0.00220  -0.72780
   D87        2.56156   0.00000   0.00000  -0.00460  -0.00461   2.55696
   D88        0.46357   0.00000   0.00000  -0.00486  -0.00486   0.45871
   D89       -1.60968   0.00000   0.00000  -0.00533  -0.00533  -1.61501
   D90       -1.59852   0.00000   0.00000  -0.00434  -0.00435  -1.60287
   D91        2.58667   0.00000   0.00000  -0.00460  -0.00460   2.58207
   D92        0.51343   0.00001   0.00000  -0.00508  -0.00508   0.50835
   D93        0.50946  -0.00001   0.00000  -0.00447  -0.00447   0.50498
   D94       -1.58854  -0.00001   0.00000  -0.00473  -0.00473  -1.59326
   D95        2.62140  -0.00001   0.00000  -0.00520  -0.00520   2.61620
   D96       -2.03821  -0.00006   0.00000  -0.01062  -0.01062  -2.04883
   D97        1.09652  -0.00007   0.00000  -0.00948  -0.00948   1.08705
   D98        0.03283  -0.00006   0.00000  -0.00996  -0.00996   0.02288
   D99       -3.11561  -0.00007   0.00000  -0.00882  -0.00882  -3.12443
   D100       2.10952  -0.00004   0.00000  -0.01091  -0.01091   2.09861
   D101      -1.03893  -0.00005   0.00000  -0.00977  -0.00977  -1.04870
   D102      -0.06289   0.00000   0.00000   0.00557   0.00557  -0.05731
   D103      -2.09961   0.00001   0.00000   0.00590   0.00590  -2.09371
   D104       2.14454   0.00005   0.00000   0.00753   0.00753   2.15208
   D105      -2.20816   0.00002   0.00000   0.00511   0.00511  -2.20305
   D106       2.03830   0.00003   0.00000   0.00544   0.00544   2.04374
   D107      -0.00073   0.00006   0.00000   0.00707   0.00707   0.00634
   D108       2.01766  -0.00001   0.00000   0.00664   0.00664   2.02430
   D109      -0.01906  -0.00001   0.00000   0.00697   0.00697  -0.01209
   D110      -2.05809   0.00003   0.00000   0.00860   0.00860  -2.04949
   D111      -0.04950   0.00002   0.00000   0.00761   0.00761  -0.04188
   D112       3.09890   0.00003   0.00000   0.00648   0.00648   3.10538
   D113       0.03279  -0.00007   0.00000  -0.00520  -0.00520   0.02759
   D114      -3.11546  -0.00008   0.00000  -0.00409  -0.00409  -3.11955
   D115      -1.18418   0.00003   0.00000   0.00401   0.00400  -1.18018
   D116       2.11785  -0.00003   0.00000  -0.00223  -0.00224   2.11561
   D117       0.92937  -0.00001   0.00000   0.00922   0.00922   0.93859
   D118       2.96486   0.00002   0.00000   0.00302   0.00301   2.96787
   D119      -0.01630  -0.00005   0.00000  -0.00322  -0.00322  -0.01953
   D120      -1.20478  -0.00002   0.00000   0.00823   0.00823  -1.19654
   D121       0.92533   0.00004   0.00000   0.00391   0.00390   0.92923
   D122      -2.05583  -0.00003   0.00000  -0.00233  -0.00233  -2.05817
   D123       3.03887   0.00000   0.00000   0.00912   0.00913   3.04800
   D124       0.03622   0.00002   0.00000  -0.00223  -0.00223   0.03399
   D125       2.88487   0.00003   0.00000   0.00408   0.00408   2.88895
         Item               Value     Threshold  Converged?
 Maximum Force            0.000122     0.000450     YES
 RMS     Force            0.000031     0.000300     YES
 Maximum Displacement     0.054985     0.001800     NO 
 RMS     Displacement     0.008953     0.001200     NO 
 Predicted change in Energy=-8.076599D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Mar 26 23:12:41 2022, MaxMem=  1073741824 cpu:        14.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.603360    1.863281   -0.668063
      2          6           0       -2.187202    1.581296   -1.211257
      3          6           0       -3.793097    0.888431    0.516201
      4          1           0       -4.345046    1.696620   -1.440934
      5          1           0       -3.699538    2.890506   -0.335476
      6          6           0       -2.611850   -0.067071    0.352706
      7          1           0       -4.746857    0.373988    0.475863
      8          1           0       -3.728870    1.415604    1.464085
      9          7           0       -1.517108    0.777608   -0.160132
     10          1           0       -1.609401    2.475031   -1.408007
     11          1           0       -2.216129    0.979627   -2.111118
     12          1           0       -1.280095    1.422442    0.584348
     13          6           0       -2.103697   -0.876655    1.517473
     14          1           0       -2.837777   -0.793269   -0.427220
     15          8           0       -0.924860   -1.124517    1.628852
     16          8           0       -2.965853   -1.359475    2.385031
     17          1           0       -3.870671   -1.093366    2.209300
     18          6           0        1.662560    2.214739   -0.031651
     19          6           0        3.102421    2.552883    0.311890
     20          6           0        3.792995    1.197992    0.215144
     21          1           0        3.170467    2.943852    1.323748
     22          1           0        3.526383    3.283451   -0.367818
     23          6           0        2.741032    0.242095    0.815402
     24          1           0        4.729361    1.153936    0.758249
     25          1           0        3.987862    0.948121   -0.824334
     26          6           0        2.740443   -1.120916    0.183076
     27          7           0        1.418485    0.880534    0.600791
     28          1           0        1.534959    2.122790   -1.105235
     29          1           0        0.940924    2.929744    0.342151
     30          1           0        2.914203    0.112968    1.880294
     31          1           0        1.005502    1.024085    1.510429
     32          8           0        1.768683   -1.548031   -0.417965
     33          8           0        3.802792   -1.870161    0.268531
     34          1           0        4.519529   -1.475569    0.772047
     35         29           0        0.142785   -0.369626   -0.457236
     36         17           0       -0.788829   -1.591962   -2.122010
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542750   0.000000
     3  C    1.545579   2.458266   0.000000
     4  H    1.084069   2.173095   2.188195   0.000000
     5  H    1.083999   2.183616   2.177708   1.750452   0.000000
     6  C    2.398191   2.311584   1.528090   3.054787   3.225511
     7  H    2.198669   3.294814   1.084407   2.363243   2.843943
     8  H    2.182252   3.092191   1.086518   2.982915   2.326933
     9  N    2.406060   1.483174   2.376938   3.237634   3.042710
    10  H    2.213058   1.082278   3.314876   2.844426   2.385710
    11  H    2.188072   1.082863   3.065607   2.344251   3.000810
    12  H    2.675898   2.017988   2.570018   3.683866   2.975733
    13  C    3.812191   3.673481   2.640482   4.516366   4.491283
    14  H    2.775136   2.583897   2.151928   3.082049   3.784342
    15  O    4.623540   4.120820   3.676511   5.392595   5.260972
    16  O    4.484858   4.710384   3.038081   5.087229   5.099194
    17  H    4.134300   4.657048   2.607705   4.618795   4.730371
    18  C    5.315868   4.075953   5.641226   6.192403   5.413045
    19  C    6.812001   5.589640   7.096500   7.698724   6.841031
    20  C    7.478551   6.159895   7.598372   8.319792   7.701028
    21  H    7.142805   6.081729   7.305348   8.104443   7.067732
    22  H    7.276006   6.021111   7.751929   8.101174   7.236670
    23  C    6.714181   5.494388   6.572831   7.577546   7.058296
    24  H    8.483617   7.204196   8.530027   9.352848   8.675150
    25  H    7.647783   6.219489   7.895817   8.389149   7.944052
    26  C    7.062132   5.790320   6.843653   7.796158   7.604850
    27  N    5.272068   4.095798   5.212274   6.168706   5.577700
    28  H    5.163408   3.762837   5.704461   5.904979   5.346202
    29  H    4.775813   3.743870   5.158314   5.713271   4.689840
    30  H    7.213622   6.143127   6.888393   8.138502   7.507724
    31  H    5.166399   4.232188   4.902391   6.147456   5.387791
    32  O    6.368550   5.105979   6.143484   6.996564   7.043354
    33  O    8.346669   7.069820   8.085091   9.057122   8.905825
    34  H    8.899616   7.632704   8.646022   9.671647   9.372421
    35  Cu   4.366225   3.131052   4.245168   5.037625   5.040509
    36  Cl   4.687670   3.585316   4.705117   4.891351   5.635286
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.183565   0.000000
     8  H    2.163613   1.760070   0.000000
     9  N    1.474770   3.316426   2.817270   0.000000
    10  H    3.250738   4.219832   3.723365   2.108780   0.000000
    11  H    2.706030   3.669312   3.906474   2.082255   1.760317
    12  H    2.011437   3.623461   2.602015   1.013033   2.277249
    13  C    1.506760   3.104087   2.810424   2.427968   4.476221
    14  H    1.089353   2.413013   3.041414   2.069580   3.626657
    15  O    2.364884   4.264102   3.787062   2.677555   4.758976
    16  O    2.434331   3.133974   3.021820   3.625443   5.561522
    17  H    2.466749   2.434263   2.621142   3.828056   5.561628
    18  C    4.860553   6.687792   5.651846   3.491725   3.559191
    19  C    6.286392   8.147738   7.020505   4.971363   5.016510
    20  C    6.530035   8.583475   7.627953   5.339920   5.783713
    21  H    6.591189   8.367026   7.067962   5.372883   5.525343
    22  H    7.030154   8.810408   7.712549   5.635529   5.302058
    23  C    5.381730   7.496744   6.607385   4.401159   5.371761
    24  H    7.453100   9.512453   8.491663   6.324825   6.827727
    25  H    6.780284   8.849603   8.062466   5.547516   5.831079
    26  C    5.457693   7.640689   7.065899   4.674283   5.863747
    27  N    4.147662   6.187377   5.246602   3.034353   3.968096
    28  H    4.910918   6.709650   5.899950   3.466677   3.178482
    29  H    4.647926   6.237036   5.035705   3.305435   3.126336
    30  H    5.736131   7.793099   6.782367   4.923576   6.070853
    31  H    3.951731   5.880696   4.750759   3.035636   4.178544
    32  O    4.687883   6.851667   6.522908   4.033794   5.345714
    33  O    6.663772   8.841702   8.303706   5.957832   7.140260
    34  H    7.281228   9.453809   8.767775   6.510511   7.610760
    35  Cu   2.887138   5.033114   4.676348   2.039525   3.473643
    36  Cl   3.431168   5.126391   5.527148   3.161363   4.209937
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.887521   0.000000
    13  C    4.077388   2.614362   0.000000
    14  H    2.522919   2.891197   2.080302   0.000000
    15  O    4.481314   2.775641   1.209751   2.827792   0.000000
    16  O    5.123362   3.717970   1.314947   2.871541   2.189216
    17  H    5.069598   3.959905   1.909918   2.847484   3.002614
    18  C    4.570986   3.109085   5.112846   5.427488   4.539014
    19  C    6.052526   4.534156   6.349710   6.857767   5.610405
    20  C    6.447383   5.091457   6.385233   6.953050   5.445252
    21  H    6.683704   4.761187   6.515413   7.289099   5.780693
    22  H    6.428308   5.241394   7.249731   7.558156   6.574986
    23  C    5.803613   4.197150   5.021544   5.808546   3.996009
    24  H    7.516879   6.017964   7.168709   7.903070   6.157882
    25  H    6.336112   5.473640   6.776500   7.055459   5.869309
    26  C    5.851770   4.774350   5.030504   5.621064   3.940143
    27  N    4.535933   2.752502   4.041507   4.687664   3.250908
    28  H    4.048368   3.357039   5.395840   5.299428   4.906215
    29  H    4.448423   2.695096   5.013957   5.360163   4.644759
    30  H    6.557650   4.581084   5.127408   6.263479   4.041410
    31  H    4.847317   2.498053   3.644170   4.672050   2.890815
    32  O    5.013436   4.373029   4.380866   4.667893   3.409398
    33  O    7.071876   6.064381   6.118294   6.763204   4.975655
    34  H    7.727206   6.486088   6.691897   7.485568   5.522565
    35  Cu   3.181240   2.514159   3.033684   3.010669   2.462009
    36  Cl   2.941152   4.080729   3.935273   2.776403   3.782323
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959369   0.000000
    18  C    6.327525   6.825106   0.000000
    19  C    7.511884   8.094399   1.518407   0.000000
    20  C    7.545269   8.243710   2.373486   1.523805   0.000000
    21  H    7.569634   8.164616   2.154645   1.086896   2.159761
    22  H    8.442989   8.972986   2.174624   1.084194   2.181757
    23  C    6.131664   6.887744   2.402483   2.392460   1.542944
    24  H    8.257116   9.006467   3.339837   2.191625   1.083367
    25  H    7.998699   8.667592   2.764000   2.156449   1.086703
    26  C    6.121057   6.914707   3.512055   3.693835   2.546807
    27  N    5.236752   5.870157   1.496550   2.390786   2.426480
    28  H    6.675735   7.109898   1.085043   2.156423   2.774415
    29  H    6.150908   6.543936   1.082460   2.194313   3.339073
    30  H    6.082591   6.899130   3.104768   2.906630   2.173080
    31  H    4.713592   5.361817   2.056063   2.858459   3.078657
    32  O    5.505286   6.237912   3.784037   4.373676   3.469771
    33  O    7.110199   7.953114   4.621376   4.478361   3.068633
    34  H    7.658077   8.520987   4.735670   4.295156   2.825937
    35  Cu   4.326883   4.872581   3.028165   4.229900   4.029089
    36  Cl   5.010679   5.339156   4.986971   6.184289   5.851431
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.761646   0.000000
    23  C    2.782502   3.356580   0.000000
    24  H    2.440028   2.692585   2.188189   0.000000
    25  H    3.043900   2.423868   2.177566   1.759758   0.000000
    26  C    4.243629   4.507730   1.502542   3.075966   2.617602
    27  N    2.801676   3.339978   1.484181   3.325875   2.938920
    28  H    3.041215   2.420060   2.946264   3.823016   2.734134
    29  H    2.436102   2.704398   3.269222   4.204627   3.817244
    30  H    2.896431   3.934556   1.086580   2.374320   3.027414
    31  H    2.899557   3.871355   2.026484   3.801284   3.788319
    32  O    5.017526   5.141521   2.381430   4.177286   3.364620
    33  O    4.968706   5.200102   2.426526   3.200550   3.028419
    34  H    4.653560   4.993385   2.472913   2.637900   2.950487
    35  Cu   4.828860   4.980131   2.957143   4.983505   4.081156
    36  Cl   6.937065   6.742989   4.944904   6.803401   5.563521
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.434720   0.000000
    28  H    3.692501   2.113597   0.000000
    29  H    4.435247   2.119958   1.760392   0.000000
    30  H    2.105519   2.112690   3.854229   3.767485   0.000000
    31  H    3.061521   1.009258   2.886032   2.236198   2.147108
    32  O    1.219835   2.656770   3.741910   4.616647   3.058289
    33  O    1.302788   3.655358   4.793116   5.588810   2.705582
    34  H    1.907305   3.898336   5.037860   5.691925   2.515697
    35  Cu   2.778896   2.075989   2.927489   3.487390   3.657554
    36  Cl   4.241588   4.289419   4.498134   5.432307   5.712939
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.304077   0.000000
    33  O    4.212339   2.170863   0.000000
    34  H    4.375141   2.998089   0.960700   0.000000
    35  Cu   2.560940   2.008413   4.021690   4.678689   0.000000
    36  Cl   4.822648   3.073526   5.184117   6.047130   2.265719
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.78D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.603590    1.853299    0.693554
      2          6           0        2.186911    1.565380    1.232257
      3          6           0        3.793510    0.893274   -0.502731
      4          1           0        4.344675    1.676498    1.464747
      5          1           0        3.700600    2.884558    0.373948
      6          6           0        2.611584   -0.063486   -0.352000
      7          1           0        4.746935    0.377785   -0.468242
      8          1           0        3.730214    1.432342   -1.443965
      9          7           0        1.517016    0.775356    0.170697
     10          1           0        1.609519    2.456926    1.439839
     11          1           0        2.214893    0.952446    2.124513
     12          1           0        1.280874    1.429628   -0.565782
     13          6           0        2.103700   -0.858076   -1.527163
     14          1           0        2.836568   -0.799553    0.418894
     15          8           0        0.924786   -1.103804   -1.642400
     16          8           0        2.966129   -1.330494   -2.400160
     17          1           0        3.870992   -1.067163   -2.220523
     18          6           0       -1.661704    2.215922    0.058227
     19          6           0       -3.101138    2.559228   -0.281966
     20          6           0       -3.792589    1.203650   -0.202677
     21          1           0       -3.168293    2.962908   -1.288880
     22          1           0       -3.525103    3.281465    0.406586
     23          6           0       -2.740811    0.254722   -0.814212
     24          1           0       -4.728628    1.166985   -0.746893
     25          1           0       -3.988280    0.940871    0.833457
     26          6           0       -2.741451   -1.116118   -0.199044
     27          7           0       -1.418020    0.889612   -0.590756
     28          1           0       -1.534855    2.110428    1.130654
     29          1           0       -0.939396    2.935124   -0.306108
     30          1           0       -2.913368    0.139077   -1.880751
     31          1           0       -1.004360    1.044318   -1.498255
     32          8           0       -1.770337   -1.551335    0.397212
     33          8           0       -3.804194   -1.863585   -0.294578
     34          1           0       -4.520367   -1.462267   -0.793561
     35         29           0       -0.143758   -0.374506    0.452314
     36         17           0        0.786042   -1.618208    2.102211
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5115681      0.2357683      0.2177433
 Leave Link  202 at Sat Mar 26 23:12:42 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2158.4978641373 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2568
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.78%
 GePol: Cavity surface area                          =    339.731 Ang**2
 GePol: Cavity volume                                =    370.136 Ang**3
 Leave Link  301 at Sat Mar 26 23:12:43 2022, MaxMem=  1073741824 cpu:         1.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.33D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  2.22D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   481   481   481   481   481 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Sat Mar 26 23:12:47 2022, MaxMem=  1073741824 cpu:        11.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Mar 26 23:12:48 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-3315.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999977   -0.006767   -0.000139    0.000225 Ang=  -0.78 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84821450754    
 Leave Link  401 at Sat Mar 26 23:13:24 2022, MaxMem=  1073741824 cpu:       104.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19783872.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2549.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.77D-15 for   2555    249.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.88D-15 for   2549.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.15D-10 for   2190   2166.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for    507.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.15D-15 for   2161    980.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for   1268.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.46D-16 for   1394    505.
 E= -2902.31962292476    
 DIIS: error= 1.40D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.31962292476     IErMin= 1 ErrMin= 1.40D-03
 ErrMax= 1.40D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-03 BMatP= 3.38D-03
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.484 Goal=   None    Shift=    0.000
 Gap=     0.484 Goal=   None    Shift=    0.000
 GapD=    0.484 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.40D-04 MaxDP=1.38D-01              OVMax= 2.46D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.96D-04    CP:  1.00D+00
 E= -2902.31986795541     Delta-E=       -0.000245030654 Rises=F Damp=F
 DIIS: error= 4.31D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31986795541     IErMin= 2 ErrMin= 4.31D-05
 ErrMax= 4.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 3.38D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-01 0.102D+01
 Coeff:     -0.191D-01 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.28D-05 MaxDP=8.32D-03 DE=-2.45D-04 OVMax= 7.28D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.28D-05    CP:  1.00D+00  1.04D+00
 E= -2902.31987705268     Delta-E=       -0.000009097265 Rises=F Damp=F
 DIIS: error= 2.01D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.31987705268     IErMin= 3 ErrMin= 2.01D-05
 ErrMax= 2.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 1.69D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.676D-02 0.170D+00 0.837D+00
 Coeff:     -0.676D-02 0.170D+00 0.837D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.33D-05 MaxDP=9.16D-03 DE=-9.10D-06 OVMax= 2.97D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.45D-05    CP:  1.00D+00  1.08D+00  7.19D-01
 E= -2902.31987758529     Delta-E=       -0.000000532615 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31987758529     IErMin= 4 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 3.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-03-0.128D+00 0.524D+00 0.604D+00
 Coeff:      0.140D-03-0.128D+00 0.524D+00 0.604D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.12D-05 MaxDP=4.47D-03 DE=-5.33D-07 OVMax= 1.98D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.98D-06    CP:  1.00D+00  1.06D+00  1.00D+00  5.46D-01
 E= -2902.31987814077     Delta-E=       -0.000000555483 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31987814077     IErMin= 5 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 3.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-03-0.660D-01 0.209D+00 0.275D+00 0.582D+00
 Coeff:      0.313D-03-0.660D-01 0.209D+00 0.275D+00 0.582D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.46D-06 MaxDP=6.99D-04 DE=-5.55D-07 OVMax= 3.91D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  1.00D+00  1.07D+00  9.72D-01  6.56D-01  7.73D-01
 E= -2902.31987816470     Delta-E=       -0.000000023925 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31987816470     IErMin= 6 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 1.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.952D-04 0.442D-02-0.441D-01-0.385D-01 0.240D+00 0.838D+00
 Coeff:      0.952D-04 0.442D-02-0.441D-01-0.385D-01 0.240D+00 0.838D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.84D-06 MaxDP=3.62D-04 DE=-2.39D-08 OVMax= 5.61D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  1.00D+00  1.06D+00  1.00D+00  6.18D-01  9.63D-01
                    CP:  9.99D-01
 E= -2902.31987817683     Delta-E=       -0.000000012133 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31987817683     IErMin= 7 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 2.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-04 0.183D-01-0.714D-01-0.851D-01-0.196D-01 0.415D+00
 Coeff-Com:  0.743D+00
 Coeff:     -0.288D-04 0.183D-01-0.714D-01-0.851D-01-0.196D-01 0.415D+00
 Coeff:      0.743D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=2.33D-04 DE=-1.21D-08 OVMax= 4.84D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.50D-07    CP:  1.00D+00  1.06D+00  9.92D-01  6.34D-01  1.00D+00
                    CP:  1.35D+00  1.15D+00
 E= -2902.31987818319     Delta-E=       -0.000000006358 Rises=F Damp=F
 DIIS: error= 8.89D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31987818319     IErMin= 8 ErrMin= 8.89D-07
 ErrMax= 8.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 7.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-04 0.187D-02-0.632D-03-0.453D-02-0.526D-01-0.127D+00
 Coeff-Com:  0.107D+00 0.108D+01
 Coeff:     -0.251D-04 0.187D-02-0.632D-03-0.453D-02-0.526D-01-0.127D+00
 Coeff:      0.107D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=3.23D-04 DE=-6.36D-09 OVMax= 5.51D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.68D-07    CP:  1.00D+00  1.06D+00  9.82D-01  6.38D-01  1.05D+00
                    CP:  1.56D+00  1.52D+00  2.16D+00
 E= -2902.31987818820     Delta-E=       -0.000000005014 Rises=F Damp=F
 DIIS: error= 7.37D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31987818820     IErMin= 9 ErrMin= 7.37D-07
 ErrMax= 7.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 2.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.233D-04-0.135D-01 0.519D-01 0.615D-01 0.210D-01-0.306D+00
 Coeff-Com: -0.544D+00-0.549D-01 0.178D+01
 Coeff:      0.233D-04-0.135D-01 0.519D-01 0.615D-01 0.210D-01-0.306D+00
 Coeff:     -0.544D+00-0.549D-01 0.178D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=3.89D-04 DE=-5.01D-09 OVMax= 1.02D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.78D-07    CP:  1.00D+00  1.06D+00  9.72D-01  6.46D-01  1.08D+00
                    CP:  1.91D+00  2.17D+00  3.00D+00  1.93D+00
 E= -2902.31987819528     Delta-E=       -0.000000007073 Rises=F Damp=F
 DIIS: error= 5.12D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31987819528     IErMin=10 ErrMin= 5.12D-07
 ErrMax= 5.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-10 BMatP= 1.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-04-0.925D-02 0.288D-01 0.378D-01 0.609D-01-0.509D-01
 Coeff-Com: -0.394D+00-0.993D+00 0.944D+00 0.138D+01
 Coeff:      0.369D-04-0.925D-02 0.288D-01 0.378D-01 0.609D-01-0.509D-01
 Coeff:     -0.394D+00-0.993D+00 0.944D+00 0.138D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.60D-06 MaxDP=5.45D-04 DE=-7.07D-09 OVMax= 1.23D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.38D-07    CP:  1.00D+00  1.06D+00  9.58D-01  6.58D-01  1.13D+00
                    CP:  2.32D+00  2.96D+00  3.00D+00  3.00D+00  2.83D+00
 E= -2902.31987820010     Delta-E=       -0.000000004819 Rises=F Damp=F
 DIIS: error= 2.10D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31987820010     IErMin=11 ErrMin= 2.10D-07
 ErrMax= 2.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 9.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-06 0.320D-02-0.140D-01-0.153D-01 0.438D-02 0.114D+00
 Coeff-Com:  0.120D+00-0.195D+00-0.546D+00 0.352D+00 0.118D+01
 Coeff:     -0.239D-06 0.320D-02-0.140D-01-0.153D-01 0.438D-02 0.114D+00
 Coeff:      0.120D+00-0.195D+00-0.546D+00 0.352D+00 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=3.02D-04 DE=-4.82D-09 OVMax= 6.12D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.67D-07    CP:  1.00D+00  1.07D+00  9.49D-01  6.67D-01  1.16D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00
 E= -2902.31987820074     Delta-E=       -0.000000000646 Rises=F Damp=F
 DIIS: error= 8.48D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31987820074     IErMin=12 ErrMin= 8.48D-08
 ErrMax= 8.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 1.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-05 0.152D-02-0.578D-02-0.668D-02-0.381D-02 0.337D-01
 Coeff-Com:  0.580D-01 0.228D-01-0.213D+00-0.281D-02 0.313D+00 0.803D+00
 Coeff:     -0.271D-05 0.152D-02-0.578D-02-0.668D-02-0.381D-02 0.337D-01
 Coeff:      0.580D-01 0.228D-01-0.213D+00-0.281D-02 0.313D+00 0.803D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.01D-08 MaxDP=7.49D-06 DE=-6.46D-10 OVMax= 4.81D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.00D-08    CP:  1.00D+00  1.07D+00  9.49D-01  6.68D-01  1.16D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.08D+00
 E= -2902.31987820088     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 7.54D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31987820088     IErMin=13 ErrMin= 7.54D-08
 ErrMax= 7.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-12 BMatP= 1.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.845D-06-0.827D-04 0.654D-03 0.638D-03-0.236D-02-0.959D-02
 Coeff-Com: -0.376D-02 0.458D-01 0.258D-01-0.626D-01-0.109D+00 0.254D+00
 Coeff-Com:  0.861D+00
 Coeff:     -0.845D-06-0.827D-04 0.654D-03 0.638D-03-0.236D-02-0.959D-02
 Coeff:     -0.376D-02 0.458D-01 0.258D-01-0.626D-01-0.109D+00 0.254D+00
 Coeff:      0.861D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.29D-08 MaxDP=9.37D-06 DE=-1.36D-10 OVMax= 2.19D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.25D-08    CP:  1.00D+00  1.07D+00  9.49D-01  6.69D-01  1.16D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.10D+00  1.16D+00
 E= -2902.31987820081     Delta-E=        0.000000000067 Rises=F Damp=F
 DIIS: error= 6.73D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2902.31987820088     IErMin=14 ErrMin= 6.73D-08
 ErrMax= 6.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-12 BMatP= 8.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-05-0.767D-03 0.297D-02 0.344D-02 0.124D-02-0.182D-01
 Coeff-Com: -0.299D-01 0.130D-02 0.109D+00-0.122D-01-0.184D+00-0.327D+00
 Coeff-Com:  0.225D+00 0.123D+01
 Coeff:      0.112D-05-0.767D-03 0.297D-02 0.344D-02 0.124D-02-0.182D-01
 Coeff:     -0.299D-01 0.130D-02 0.109D+00-0.122D-01-0.184D+00-0.327D+00
 Coeff:      0.225D+00 0.123D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.54D-08 MaxDP=1.83D-05 DE= 6.73D-11 OVMax= 2.73D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.13D-08    CP:  1.00D+00  1.07D+00  9.48D-01  6.69D-01  1.16D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.12D+00  1.26D+00  2.12D+00
 E= -2902.31987820081     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 5.37D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2902.31987820088     IErMin=15 ErrMin= 5.37D-08
 ErrMax= 5.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-12 BMatP= 5.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-05-0.214D-03 0.546D-03 0.718D-03 0.264D-02 0.138D-02
 Coeff-Com: -0.789D-02-0.389D-01 0.186D-01 0.504D-01 0.206D-01-0.336D+00
 Coeff-Com: -0.632D+00 0.465D+00 0.145D+01
 Coeff:      0.111D-05-0.214D-03 0.546D-03 0.718D-03 0.264D-02 0.138D-02
 Coeff:     -0.789D-02-0.389D-01 0.186D-01 0.504D-01 0.206D-01-0.336D+00
 Coeff:     -0.632D+00 0.465D+00 0.145D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=2.54D-05 DE=-9.09D-13 OVMax= 3.75D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.44D-08    CP:  1.00D+00  1.07D+00  9.48D-01  6.70D-01  1.16D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  1.15D+00  1.40D+00  3.00D+00  2.44D+00
 E= -2902.31987820077     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 3.57D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2902.31987820088     IErMin=16 ErrMin= 3.57D-08
 ErrMax= 3.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-12 BMatP= 3.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.668D-06 0.686D-03-0.274D-02-0.322D-02 0.235D-03 0.179D-01
 Coeff-Com:  0.273D-01-0.188D-01-0.101D+00 0.348D-01 0.192D+00 0.189D+00
 Coeff-Com: -0.486D+00-0.105D+01 0.607D+00 0.160D+01
 Coeff:     -0.668D-06 0.686D-03-0.274D-02-0.322D-02 0.235D-03 0.179D-01
 Coeff:      0.273D-01-0.188D-01-0.101D+00 0.348D-01 0.192D+00 0.189D+00
 Coeff:     -0.486D+00-0.105D+01 0.607D+00 0.160D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=3.18D-05 DE= 4.55D-11 OVMax= 4.83D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.52D-08    CP:  1.00D+00  1.07D+00  9.48D-01  6.70D-01  1.16D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00  1.18D+00  1.37D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2902.31987820091     Delta-E=       -0.000000000145 Rises=F Damp=F
 DIIS: error= 1.07D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31987820091     IErMin=17 ErrMin= 1.07D-08
 ErrMax= 1.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-13 BMatP= 1.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.440D-06 0.242D-03-0.893D-03-0.110D-02-0.361D-03 0.425D-02
 Coeff-Com:  0.998D-02 0.339D-02-0.324D-01-0.182D-02 0.495D-01 0.127D+00
 Coeff-Com:  0.561D-02-0.395D+00-0.159D+00 0.436D+00 0.954D+00
 Coeff:     -0.440D-06 0.242D-03-0.893D-03-0.110D-02-0.361D-03 0.425D-02
 Coeff:      0.998D-02 0.339D-02-0.324D-01-0.182D-02 0.495D-01 0.127D+00
 Coeff:      0.561D-02-0.395D+00-0.159D+00 0.436D+00 0.954D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.86D-08 MaxDP=1.28D-05 DE=-1.45D-10 OVMax= 1.24D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.89D-08    CP:  1.00D+00  1.07D+00  9.48D-01  6.70D-01  1.16D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00  1.19D+00  1.24D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.42D+00
 E= -2902.31987820091     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 4.21D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2902.31987820091     IErMin=18 ErrMin= 4.21D-09
 ErrMax= 4.21D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-14 BMatP= 3.15D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.392D-07-0.118D-03 0.501D-03 0.550D-03-0.106D-03-0.407D-02
 Coeff-Com: -0.421D-02 0.693D-02 0.183D-01-0.115D-01-0.394D-01-0.106D-01
 Coeff-Com:  0.146D+00 0.175D+00-0.237D+00-0.323D+00 0.342D+00 0.940D+00
 Coeff:      0.392D-07-0.118D-03 0.501D-03 0.550D-03-0.106D-03-0.407D-02
 Coeff:     -0.421D-02 0.693D-02 0.183D-01-0.115D-01-0.394D-01-0.106D-01
 Coeff:      0.146D+00 0.175D+00-0.237D+00-0.323D+00 0.342D+00 0.940D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.81D-08 MaxDP=4.81D-06 DE= 1.82D-12 OVMax= 4.07D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.43D-09    CP:  1.00D+00  1.07D+00  9.48D-01  6.70D-01  1.16D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  1.19D+00  1.16D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.61D+00  1.51D+00
 E= -2902.31987820087     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 2.43D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2902.31987820091     IErMin=19 ErrMin= 2.43D-09
 ErrMax= 2.43D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-14 BMatP= 9.03D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.801D-07-0.673D-04 0.265D-03 0.302D-03 0.626D-04-0.173D-02
 Coeff-Com: -0.247D-02 0.105D-02 0.957D-02-0.257D-02-0.171D-01-0.226D-01
 Coeff-Com:  0.324D-01 0.105D+00-0.295D-01-0.148D+00-0.720D-01 0.220D+00
 Coeff-Com:  0.927D+00
 Coeff:      0.801D-07-0.673D-04 0.265D-03 0.302D-03 0.626D-04-0.173D-02
 Coeff:     -0.247D-02 0.105D-02 0.957D-02-0.257D-02-0.171D-01-0.226D-01
 Coeff:      0.324D-01 0.105D+00-0.295D-01-0.148D+00-0.720D-01 0.220D+00
 Coeff:      0.927D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.32D-09 MaxDP=1.25D-06 DE= 3.64D-11 OVMax= 1.21D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.20D-09    CP:  1.00D+00  1.07D+00  9.48D-01  6.70D-01  1.16D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00  1.19D+00  1.16D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.64D+00  1.63D+00  1.38D+00
 E= -2902.31987820087     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 1.87D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2902.31987820091     IErMin=20 ErrMin= 1.87D-09
 ErrMax= 1.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 1.72D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.79D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.81D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.93D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.94D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.97D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.103D-03 0.295D-05-0.556D-03-0.347D-03 0.806D-03 0.180D-02
 Coeff-Com: -0.243D-02-0.157D-01-0.971D-02 0.315D-01 0.305D-01-0.662D-01
 Coeff-Com: -0.149D+00 0.581D-01 0.112D+01
 Coeff:      0.103D-03 0.295D-05-0.556D-03-0.347D-03 0.806D-03 0.180D-02
 Coeff:     -0.243D-02-0.157D-01-0.971D-02 0.315D-01 0.305D-01-0.662D-01
 Coeff:     -0.149D+00 0.581D-01 0.112D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.19D-09 MaxDP=3.95D-07 DE= 2.73D-12 OVMax= 8.19D-08

 Error on total polarization charges =  0.01522
 SCF Done:  E(UBHandHLYP) =  -2902.31987820     A.U. after   20 cycles
            NFock= 20  Conv=0.22D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892778583964D+03 PE=-1.117925189873D+04 EE= 3.225655572433D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Sat Mar 26 23:39:40 2022, MaxMem=  1073741824 cpu:      4947.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.13625669D+03


 **** Warning!!: The largest beta MO coefficient is  0.13056360D+03

 Leave Link  801 at Sat Mar 26 23:39:40 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Sat Mar 26 23:39:42 2022, MaxMem=  1073741824 cpu:         3.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Mar 26 23:39:43 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     242
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Mar 27 00:25:11 2022, MaxMem=  1073741824 cpu:      8390.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.54D+02 2.11D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.24D+01 5.03D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.14D-01 1.02D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.73D-03 3.91D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.40D-05 5.69D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 5.04D-07 4.33D-05.
    108 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.34D-09 3.12D-06.
     41 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 3.57D-11 3.69D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 2.52D-13 3.00D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 6.29D-15 5.74D-09.
      2 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 6.30D-16 1.52D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   805 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.07 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Mar 27 04:12:18 2022, MaxMem=  1073741824 cpu:     37687.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     242
 Leave Link  701 at Sun Mar 27 04:13:49 2022, MaxMem=  1073741824 cpu:       175.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Mar 27 04:13:49 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Mar 27 05:06:14 2022, MaxMem=  1073741824 cpu:      6298.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.19091395D+00 5.08767566D+00-3.10972270D+00
 Polarizability= 2.28609973D+02 1.37754588D+00 1.98359908D+02
                 7.96900165D+00-2.12875786D+00 1.88253358D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002657    0.000007799    0.000004207
      2        6          -0.000004872    0.000005070    0.000009296
      3        6           0.000000043   -0.000002000    0.000009511
      4        1          -0.000000448    0.000017650    0.000008585
      5        1           0.000002107    0.000004736    0.000019966
      6        6          -0.000002005    0.000005025   -0.000006920
      7        1          -0.000003695   -0.000000358   -0.000003893
      8        1           0.000002501   -0.000006291    0.000008161
      9        7          -0.000003367    0.000004695    0.000006898
     10        1          -0.000003693    0.000013813    0.000009444
     11        1           0.000000553    0.000020375    0.000003516
     12        1           0.000011967   -0.000003368    0.000009232
     13        6           0.000000994   -0.000005350   -0.000006377
     14        1           0.000000782    0.000004306   -0.000017347
     15        8          -0.000008900   -0.000007733   -0.000004903
     16        8          -0.000001810   -0.000018928   -0.000014674
     17        1           0.000001196   -0.000015002   -0.000015918
     18        6           0.000004597    0.000006595    0.000017836
     19        6           0.000001563    0.000000312    0.000017877
     20        6           0.000008564    0.000003649    0.000013053
     21        1          -0.000001798   -0.000012408    0.000019363
     22        1           0.000002035    0.000002816    0.000022318
     23        6          -0.000002532   -0.000005828   -0.000003270
     24        1           0.000005112   -0.000006094    0.000008052
     25        1          -0.000004634    0.000006371    0.000006388
     26        6          -0.000001701   -0.000002257   -0.000038255
     27        7          -0.000009667    0.000012063    0.000002829
     28        1           0.000000462    0.000008643    0.000001482
     29        1          -0.000001190   -0.000002845    0.000017650
     30        1           0.000001130   -0.000009949    0.000004329
     31        1          -0.000009464   -0.000010132   -0.000003468
     32        8           0.000008935   -0.000002938   -0.000029911
     33        8          -0.000000646   -0.000001300   -0.000020822
     34        1          -0.000005280   -0.000025325   -0.000028044
     35       29           0.000020578   -0.000022002    0.000001994
     36       17          -0.000004758    0.000036189   -0.000028186
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000038255 RMS     0.000011641
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Mar 27 05:06:17 2022, MaxMem=  1073741824 cpu:         2.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000035364 RMS     0.000007773
 Search for a local minimum.
 Step number   2 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .77731D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.53D-05 DEPred=-8.08D-06 R=-1.89D+00
 Trust test=-1.89D+00 RLast= 4.54D-02 DXMaxT set to 5.00D-02
 ITU= -1  0
     Eigenvalues ---   -0.00120   0.00054   0.00102   0.00368   0.00412
     Eigenvalues ---    0.00499   0.00633   0.00816   0.01197   0.01289
     Eigenvalues ---    0.01321   0.01518   0.01760   0.01835   0.01967
     Eigenvalues ---    0.02227   0.02643   0.02788   0.03269   0.03545
     Eigenvalues ---    0.03685   0.04051   0.04195   0.04262   0.04285
     Eigenvalues ---    0.04339   0.04404   0.04479   0.04594   0.04631
     Eigenvalues ---    0.04733   0.04930   0.04961   0.05203   0.05336
     Eigenvalues ---    0.05370   0.05473   0.05588   0.05848   0.06336
     Eigenvalues ---    0.06388   0.06526   0.06617   0.06625   0.06737
     Eigenvalues ---    0.06825   0.07245   0.07351   0.07869   0.08985
     Eigenvalues ---    0.09390   0.09600   0.09711   0.10410   0.10492
     Eigenvalues ---    0.11627   0.14893   0.16090   0.16743   0.17636
     Eigenvalues ---    0.17979   0.18273   0.21069   0.21703   0.23734
     Eigenvalues ---    0.23783   0.24517   0.24988   0.25156   0.25588
     Eigenvalues ---    0.25734   0.25896   0.28501   0.30091   0.30192
     Eigenvalues ---    0.30758   0.31865   0.32096   0.33703   0.35479
     Eigenvalues ---    0.35651   0.35670   0.35734   0.35931   0.36019
     Eigenvalues ---    0.36278   0.36520   0.36623   0.36717   0.36727
     Eigenvalues ---    0.36945   0.37212   0.37248   0.40540   0.46451
     Eigenvalues ---    0.47547   0.51429   0.52689   0.55661   0.55977
     Eigenvalues ---    0.81713   0.90980
 Eigenvalue     1 is  -1.20D-03 should be greater than     0.000000 Eigenvector:
                         D117      D123      D120      D100       D96
   1                    0.25115   0.24950   0.22444  -0.21846  -0.21307
                          D98      D101       D97      D110       D99
   1                   -0.20003  -0.19416  -0.18877   0.18065  -0.17573
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.20420583D-03 EMin=-1.20420285D-03
 I=     1 Eig=   -1.20D-03 Dot1= -2.85D-07
 I=     1 Stepn= -1.25D-01 RXN=   1.25D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.85D-07.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  1.25D-01 in eigenvector direction(s).  Step.Grad=  2.79D-07.
 Quintic linear search produced a step of -0.87056.
 Iteration  1 RMS(Cart)=  0.03512154 RMS(Int)=  0.00035366
 Iteration  2 RMS(Cart)=  0.00059965 RMS(Int)=  0.00007030
 Iteration  3 RMS(Cart)=  0.00000037 RMS(Int)=  0.00007030
 ITry= 1 IFail=0 DXMaxC= 2.00D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91537   0.00000  -0.00001   0.00002   0.00001   2.91539
    R2        2.92072   0.00000   0.00004   0.00021   0.00024   2.92096
    R3        2.04859   0.00000   0.00000  -0.00002  -0.00002   2.04857
    R4        2.04846   0.00000   0.00001   0.00006   0.00007   2.04853
    R5        2.80279   0.00000  -0.00002  -0.00004  -0.00006   2.80274
    R6        2.04521   0.00000   0.00001   0.00007   0.00008   2.04528
    R7        2.04631   0.00000   0.00002   0.00009   0.00011   2.04642
    R8        2.88767   0.00000   0.00000  -0.00030  -0.00030   2.88737
    R9        2.04923   0.00000   0.00001   0.00002   0.00003   2.04926
   R10        2.05322   0.00000  -0.00001  -0.00007  -0.00008   2.05314
   R11        2.78691   0.00001   0.00003   0.00014   0.00016   2.78708
   R12        2.84736   0.00001   0.00002   0.00013   0.00015   2.84752
   R13        2.05858   0.00000   0.00002   0.00003   0.00005   2.05863
   R14        1.91436   0.00000   0.00008   0.00044   0.00051   1.91487
   R15        3.85414   0.00001  -0.00006  -0.00013  -0.00019   3.85396
   R16        2.28610  -0.00001   0.00003   0.00027   0.00030   2.28640
   R17        2.48489   0.00000  -0.00006  -0.00038  -0.00043   2.48446
   R18        1.81294   0.00000   0.00000   0.00001   0.00001   1.81295
   R19        2.86937   0.00000  -0.00001  -0.00001   0.00002   2.86939
   R20        2.82807   0.00001   0.00032   0.00099   0.00129   2.82936
   R21        2.05043   0.00001  -0.00006  -0.00017  -0.00023   2.05020
   R22        2.04555   0.00000  -0.00002  -0.00007  -0.00009   2.04546
   R23        2.87957   0.00000  -0.00009  -0.00023  -0.00026   2.87931
   R24        2.05394   0.00000   0.00002   0.00005   0.00006   2.05400
   R25        2.04883   0.00000  -0.00001  -0.00004  -0.00005   2.04878
   R26        2.91574   0.00000  -0.00008  -0.00027  -0.00037   2.91537
   R27        2.04727   0.00001  -0.00006  -0.00020  -0.00026   2.04701
   R28        2.05357  -0.00001  -0.00001   0.00000  -0.00001   2.05356
   R29        2.83939   0.00004   0.00005   0.00003   0.00018   2.83957
   R30        2.80470   0.00001  -0.00003  -0.00016  -0.00026   2.80444
   R31        2.05334   0.00001  -0.00018  -0.00057  -0.00075   2.05259
   R32        2.30515  -0.00001  -0.00002  -0.00012  -0.00005   2.30510
   R33        2.46191   0.00001   0.00003   0.00018   0.00021   2.46213
   R34        1.90722   0.00000  -0.00002  -0.00009  -0.00011   1.90711
   R35        3.92305   0.00000  -0.00029  -0.00066  -0.00106   3.92199
   R36        3.79535   0.00000   0.00065   0.00231   0.00295   3.79830
   R37        1.81546  -0.00001   0.00007   0.00026   0.00033   1.81579
   R38        4.28159   0.00000  -0.00021  -0.00002  -0.00023   4.28136
    A1        1.84127   0.00000   0.00000  -0.00005  -0.00006   1.84121
    A2        1.92720   0.00000   0.00005   0.00018   0.00022   1.92742
    A3        1.94194   0.00000  -0.00004  -0.00014  -0.00018   1.94176
    A4        1.94477   0.00000   0.00005   0.00018   0.00023   1.94499
    A5        1.93020   0.00000  -0.00005  -0.00022  -0.00027   1.92993
    A6        1.87939   0.00000   0.00001   0.00005   0.00005   1.87944
    A7        1.83821   0.00000  -0.00006  -0.00031  -0.00037   1.83784
    A8        1.98574  -0.00001  -0.00003  -0.00010  -0.00013   1.98561
    A9        1.94941   0.00000   0.00002  -0.00001   0.00001   1.94942
   A10        1.91251   0.00000   0.00010   0.00060   0.00070   1.91321
   A11        1.87541   0.00000   0.00001  -0.00001   0.00001   1.87541
   A12        1.89866   0.00000  -0.00004  -0.00015  -0.00019   1.89847
   A13        1.79006   0.00000   0.00001   0.00003   0.00004   1.79011
   A14        1.95918   0.00000   0.00002   0.00018   0.00020   1.95937
   A15        1.93390   0.00000   0.00000  -0.00024  -0.00024   1.93366
   A16        1.95981   0.00000  -0.00003  -0.00016  -0.00020   1.95961
   A17        1.92947   0.00000  -0.00001  -0.00001  -0.00002   1.92946
   A18        1.89085   0.00000   0.00001   0.00018   0.00019   1.89105
   A19        1.82647   0.00000   0.00004   0.00020   0.00024   1.82671
   A20        2.11059  -0.00002   0.00005   0.00103   0.00108   2.11167
   A21        1.91041   0.00000   0.00001   0.00005   0.00006   1.91046
   A22        1.90309   0.00001  -0.00003  -0.00039  -0.00042   1.90266
   A23        1.86168   0.00000  -0.00005  -0.00033  -0.00038   1.86130
   A24        1.83922   0.00001  -0.00003  -0.00069  -0.00073   1.83850
   A25        1.79407  -0.00001  -0.00009  -0.00047  -0.00056   1.79351
   A26        1.85627   0.00001   0.00009   0.00034   0.00043   1.85669
   A27        2.17641  -0.00002   0.00079   0.00349   0.00428   2.18069
   A28        1.85740  -0.00001   0.00011   0.00045   0.00056   1.85797
   A29        1.90988   0.00003  -0.00062  -0.00342  -0.00404   1.90584
   A30        1.84907   0.00000  -0.00032  -0.00060  -0.00092   1.84815
   A31        2.10585   0.00001  -0.00009  -0.00079  -0.00088   2.10497
   A32        2.07851  -0.00001   0.00011   0.00095   0.00107   2.07958
   A33        2.09778  -0.00001  -0.00003  -0.00020  -0.00023   2.09756
   A34        1.97760   0.00000   0.00006   0.00042   0.00048   1.97809
   A35        1.83131   0.00000   0.00006   0.00012   0.00012   1.83143
   A36        1.93291   0.00000  -0.00021  -0.00068  -0.00090   1.93201
   A37        1.98991   0.00000   0.00014   0.00051   0.00068   1.99059
   A38        1.90013   0.00000  -0.00004   0.00001   0.00000   1.90012
   A39        1.91157   0.00000   0.00001  -0.00002   0.00001   1.91158
   A40        1.89574   0.00000   0.00003   0.00005   0.00007   1.89581
   A41        1.78992   0.00000  -0.00008  -0.00020  -0.00030   1.78962
   A42        1.92848   0.00000   0.00007   0.00025   0.00033   1.92881
   A43        1.95954   0.00000  -0.00002  -0.00007  -0.00009   1.95945
   A44        1.92898   0.00000  -0.00022  -0.00066  -0.00086   1.92812
   A45        1.96289   0.00000   0.00015   0.00043   0.00058   1.96347
   A46        1.89312   0.00000   0.00009   0.00021   0.00030   1.89342
   A47        1.78971   0.00000  -0.00059  -0.00163  -0.00227   1.78745
   A48        1.97798   0.00000   0.00019   0.00051   0.00073   1.97871
   A49        1.92457   0.00000   0.00025   0.00077   0.00101   1.92558
   A50        1.94879   0.00000  -0.00020  -0.00058  -0.00077   1.94802
   A51        1.93043   0.00000   0.00033   0.00100   0.00135   1.93179
   A52        1.89145   0.00000   0.00001  -0.00006  -0.00006   1.89139
   A53        1.98072   0.00001  -0.00018  -0.00074  -0.00086   1.97987
   A54        1.85958   0.00000  -0.00044  -0.00124  -0.00173   1.85785
   A55        1.92435  -0.00001  -0.00064  -0.00165  -0.00229   1.92206
   A56        1.90606  -0.00001   0.00015   0.00058   0.00069   1.90674
   A57        1.88042   0.00001   0.00095   0.00265   0.00361   1.88403
   A58        1.91224   0.00000   0.00016   0.00038   0.00056   1.91280
   A59        2.12386   0.00000  -0.00008  -0.00012  -0.00029   2.12357
   A60        2.08723   0.00003  -0.00011  -0.00059  -0.00066   2.08657
   A61        2.07209  -0.00003   0.00018   0.00070   0.00092   2.07301
   A62        1.87473   0.00000   0.00018   0.00057   0.00074   1.87547
   A63        1.89739   0.00000   0.00013  -0.00008   0.00002   1.89741
   A64        2.00613   0.00001  -0.00143  -0.00533  -0.00662   1.99951
   A65        1.87076   0.00001   0.00009   0.00014   0.00029   1.87105
   A66        1.94146   0.00000  -0.00003  -0.00010  -0.00031   1.94114
   A67        1.86873  -0.00001   0.00115   0.00510   0.00626   1.87499
   A68        2.03656   0.00000  -0.00031  -0.00096  -0.00154   2.03502
   A69        1.98945   0.00002  -0.00008  -0.00032  -0.00040   1.98905
   A70        1.65805   0.00000   0.00041   0.00163   0.00186   1.65991
   A71        1.64673   0.00000   0.00082   0.00317   0.00375   1.65048
   A72        1.41608   0.00001   0.00009   0.00023   0.00046   1.41654
   A73        2.83058   0.00000  -0.00464  -0.01864  -0.02333   2.80725
   A74        1.60150  -0.00001   0.00086   0.00262   0.00430   1.60580
   A75        3.07413   0.00001   0.00051   0.00186   0.00233   3.07645
   A76        2.98740   0.00001  -0.00543  -0.01827  -0.02368   2.96372
    D1       -0.25244   0.00000  -0.00061  -0.00266  -0.00327  -0.25570
    D2       -2.34725   0.00000  -0.00068  -0.00313  -0.00381  -2.35106
    D3        1.77804   0.00000  -0.00062  -0.00285  -0.00347   1.77458
    D4       -2.35580   0.00000  -0.00069  -0.00294  -0.00363  -2.35942
    D5        1.83257   0.00000  -0.00076  -0.00341  -0.00417   1.82840
    D6       -0.32532   0.00000  -0.00069  -0.00313  -0.00383  -0.32914
    D7        1.84145   0.00000  -0.00070  -0.00302  -0.00372   1.83773
    D8       -0.25337   0.00000  -0.00077  -0.00350  -0.00426  -0.25763
    D9       -2.41126   0.00000  -0.00071  -0.00322  -0.00392  -2.41518
   D10       -0.21121   0.00000   0.00054   0.00220   0.00274  -0.20847
   D11       -2.31839   0.00000   0.00056   0.00229   0.00285  -2.31554
   D12        1.84820   0.00000   0.00054   0.00210   0.00263   1.85083
   D13        1.88060   0.00000   0.00061   0.00248   0.00310   1.88370
   D14       -0.22657   0.00000   0.00063   0.00257   0.00320  -0.22337
   D15       -2.34317   0.00000   0.00061   0.00238   0.00299  -2.34018
   D16       -2.31281   0.00000   0.00061   0.00251   0.00313  -2.30968
   D17        1.86320   0.00000   0.00064   0.00260   0.00324   1.86644
   D18       -0.25340   0.00000   0.00061   0.00241   0.00302  -0.25038
   D19        0.63414   0.00000   0.00042   0.00192   0.00234   0.63648
   D20       -1.31433   0.00001   0.00030   0.00149   0.00180  -1.31253
   D21        2.81400   0.00001   0.00004  -0.00081  -0.00077   2.81322
   D22        2.77667  -0.00001   0.00041   0.00195   0.00235   2.77902
   D23        0.82820   0.00000   0.00029   0.00151   0.00181   0.83001
   D24       -1.32666   0.00001   0.00003  -0.00079  -0.00076  -1.32742
   D25       -1.44631  -0.00001   0.00042   0.00210   0.00252  -1.44380
   D26        2.88840   0.00000   0.00030   0.00167   0.00197   2.89037
   D27        0.73354   0.00001   0.00004  -0.00064  -0.00060   0.73294
   D28        0.61033   0.00000  -0.00028  -0.00100  -0.00128   0.60905
   D29        2.76309   0.00001  -0.00025  -0.00062  -0.00088   2.76222
   D30       -1.37935   0.00001  -0.00025  -0.00074  -0.00098  -1.38034
   D31        2.71707   0.00000  -0.00027  -0.00085  -0.00112   2.71595
   D32       -1.41335   0.00000  -0.00024  -0.00048  -0.00072  -1.41407
   D33        0.72739   0.00000  -0.00024  -0.00059  -0.00082   0.72656
   D34       -1.45221   0.00000  -0.00028  -0.00073  -0.00102  -1.45323
   D35        0.70056   0.00000  -0.00025  -0.00036  -0.00061   0.69994
   D36        2.84129   0.00000  -0.00025  -0.00047  -0.00072   2.84057
   D37       -0.78374   0.00000  -0.00009  -0.00064  -0.00073  -0.78446
   D38        1.16389   0.00001   0.00001  -0.00029  -0.00028   1.16361
   D39       -3.12865   0.00002  -0.00060  -0.00239  -0.00300  -3.13165
   D40       -3.06498   0.00001  -0.00016  -0.00179  -0.00195  -3.06693
   D41       -1.11735   0.00002  -0.00006  -0.00145  -0.00151  -1.11886
   D42        0.87329   0.00003  -0.00068  -0.00355  -0.00423   0.86906
   D43        1.24006   0.00000  -0.00008  -0.00064  -0.00072   1.23934
   D44       -3.09550   0.00001   0.00002  -0.00029  -0.00028  -3.09577
   D45       -1.10486   0.00001  -0.00059  -0.00240  -0.00299  -1.10785
   D46       -2.54263   0.00000   0.00002  -0.00574  -0.00572  -2.54835
   D47        0.64787   0.00000   0.00015  -0.00497  -0.00481   0.64306
   D48       -0.42659   0.00000   0.00009  -0.00503  -0.00494  -0.43152
   D49        2.76392   0.00000   0.00023  -0.00425  -0.00403   2.75989
   D50        1.56621   0.00001  -0.00001  -0.00593  -0.00594   1.56027
   D51       -1.52647   0.00000   0.00013  -0.00516  -0.00503  -1.53150
   D52        1.89757   0.00002  -0.00436  -0.01854  -0.02300   1.87457
   D53       -0.97896   0.00002   0.00034   0.00044   0.00089  -0.97807
   D54       -2.25645   0.00002  -0.00447  -0.01983  -0.02441  -2.28086
   D55        1.15020   0.00002   0.00023  -0.00085  -0.00052   1.14968
   D56       -0.26043   0.00002  -0.00480  -0.02123  -0.02614  -0.28657
   D57       -3.13696   0.00002  -0.00010  -0.00225  -0.00224  -3.13921
   D58       -0.06042   0.00000  -0.00028  -0.00306  -0.00334  -0.06376
   D59        3.12985   0.00000  -0.00014  -0.00228  -0.00242   3.12744
   D60        0.65504   0.00000  -0.00086  -0.00247  -0.00331   0.65172
   D61       -1.40127   0.00000  -0.00059  -0.00171  -0.00230  -1.40357
   D62        2.76598   0.00000  -0.00074  -0.00211  -0.00285   2.76313
   D63       -1.39251   0.00000  -0.00074  -0.00221  -0.00294  -1.39545
   D64        2.83437   0.00000  -0.00048  -0.00146  -0.00192   2.83244
   D65        0.71843   0.00000  -0.00063  -0.00185  -0.00247   0.71596
   D66        2.74646   0.00000  -0.00072  -0.00212  -0.00284   2.74362
   D67        0.69015   0.00000  -0.00046  -0.00137  -0.00182   0.68833
   D68       -1.42578   0.00000  -0.00061  -0.00176  -0.00237  -1.42815
   D69       -0.37171   0.00000   0.00359   0.01014   0.01371  -0.35800
   D70        1.64714   0.00000   0.00386   0.01057   0.01445   1.66158
   D71       -2.54241  -0.00001   0.00448   0.01355   0.01814  -2.52427
   D72        1.69809   0.00000   0.00336   0.00942   0.01273   1.71082
   D73       -2.56625   0.00000   0.00363   0.00985   0.01347  -2.55278
   D74       -0.47261   0.00000   0.00425   0.01283   0.01716  -0.45545
   D75       -2.51459   0.00000   0.00338   0.00948   0.01281  -2.50177
   D76       -0.49574   0.00000   0.00365   0.00990   0.01355  -0.48219
   D77        1.59790   0.00000   0.00428   0.01288   0.01725   1.61515
   D78       -0.67530   0.00000  -0.00210  -0.00590  -0.00801  -0.68331
   D79       -2.77860   0.00000  -0.00159  -0.00444  -0.00603  -2.78464
   D80        1.38084   0.00000  -0.00192  -0.00528  -0.00721   1.37363
   D81        1.38066   0.00000  -0.00216  -0.00602  -0.00818   1.37248
   D82       -0.72265   0.00000  -0.00165  -0.00455  -0.00620  -0.72885
   D83       -2.84639   0.00000  -0.00198  -0.00539  -0.00738  -2.85377
   D84       -2.78394   0.00000  -0.00210  -0.00591  -0.00801  -2.79195
   D85        1.39594   0.00000  -0.00159  -0.00445  -0.00603   1.38991
   D86       -0.72780   0.00000  -0.00192  -0.00529  -0.00721  -0.73501
   D87        2.55696  -0.00001   0.00401   0.01137   0.01532   2.57227
   D88        0.45871   0.00000   0.00423   0.01192   0.01614   0.47485
   D89       -1.61501   0.00000   0.00464   0.01308   0.01772  -1.59729
   D90       -1.60287   0.00000   0.00379   0.01069   0.01443  -1.58844
   D91        2.58207   0.00000   0.00401   0.01125   0.01526   2.59733
   D92        0.50835   0.00000   0.00442   0.01241   0.01684   0.52519
   D93        0.50498   0.00000   0.00389   0.01091   0.01477   0.51975
   D94       -1.59326   0.00000   0.00411   0.01146   0.01559  -1.57767
   D95        2.61620   0.00000   0.00453   0.01263   0.01717   2.63337
   D96       -2.04883  -0.00001   0.00924   0.02663   0.03593  -2.01290
   D97        1.08705   0.00000   0.00825   0.02360   0.03188   1.11893
   D98        0.02288  -0.00001   0.00867   0.02500   0.03367   0.05654
   D99       -3.12443   0.00000   0.00768   0.02197   0.02963  -3.09481
   D100       2.09861  -0.00001   0.00949   0.02731   0.03681   2.13542
   D101      -1.04870   0.00000   0.00850   0.02427   0.03277  -1.01593
   D102      -0.05731   0.00001  -0.00485  -0.01369  -0.01853  -0.07584
   D103      -2.09371   0.00001  -0.00514  -0.01395  -0.01907  -2.11278
   D104       2.15208   0.00002  -0.00656  -0.02012  -0.02661   2.12547
   D105      -2.20305   0.00000  -0.00445  -0.01239  -0.01684  -2.21989
   D106       2.04374   0.00000  -0.00474  -0.01265  -0.01738   2.02636
   D107       0.00634   0.00001  -0.00616  -0.01881  -0.02492  -0.01858
   D108       2.02430   0.00000  -0.00578  -0.01616  -0.02195   2.00236
   D109      -0.01209   0.00000  -0.00607  -0.01642  -0.02249  -0.03458
   D110      -2.04949   0.00001  -0.00749  -0.02258  -0.03002  -2.07952
   D111      -0.04188   0.00000  -0.00663  -0.01797  -0.02461  -0.06649
   D112       3.10538  -0.00001  -0.00564  -0.01496  -0.02059   3.08479
   D113       0.02759   0.00000   0.00453   0.01267   0.01720   0.04479
   D114      -3.11955   0.00000   0.00356   0.00972   0.01328  -3.10628
   D115      -1.18018   0.00000  -0.00348  -0.01224  -0.01580  -1.19597
   D116       2.11561  -0.00001   0.00195   0.00602   0.00788   2.12349
   D117       0.93859   0.00000  -0.00803  -0.03139  -0.03932   0.89927
   D118       2.96787   0.00000  -0.00262  -0.00891  -0.01157   2.95630
   D119      -0.01953  -0.00001   0.00281   0.00936   0.01211  -0.00742
   D120      -1.19654  -0.00001  -0.00717  -0.02806  -0.03509  -1.23164
   D121       0.92923   0.00000  -0.00340  -0.01204  -0.01546   0.91377
   D122      -2.05817  -0.00001   0.00203   0.00623   0.00822  -2.04995
   D123       3.04800   0.00000  -0.00794  -0.03119  -0.03899   3.00901
   D124       0.03399   0.00001   0.00194   0.00423   0.00621   0.04021
   D125       2.88895   0.00001  -0.00355  -0.01746  -0.02111   2.86784
         Item               Value     Threshold  Converged?
 Maximum Force            0.000035     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.200122     0.001800     NO 
 RMS     Displacement     0.035158     0.001200     NO 
 Predicted change in Energy=-1.105555D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Mar 27 05:06:25 2022, MaxMem=  1073741824 cpu:        10.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.604701    1.873315   -0.643116
      2          6           0       -2.184762    1.606853   -1.184292
      3          6           0       -3.799362    0.870550    0.516962
      4          1           0       -4.341587    1.723752   -1.424018
      5          1           0       -3.704664    2.892224   -0.286800
      6          6           0       -2.613039   -0.076094    0.340665
      7          1           0       -4.750535    0.353144    0.457543
      8          1           0       -3.744427    1.376149    1.477056
      9          7           0       -1.518183    0.784009   -0.145872
     10          1           0       -1.609062    2.506331   -1.360135
     11          1           0       -2.206937    1.023373   -2.096308
     12          1           0       -1.288659    1.413830    0.614016
     13          6           0       -2.108534   -0.910124    1.489767
     14          1           0       -2.830320   -0.785691   -0.456835
     15          8           0       -0.929682   -1.159722    1.598813
     16          8           0       -2.972312   -1.412551    2.344131
     17          1           0       -3.876778   -1.141832    2.173699
     18          6           0        1.669986    2.223662   -0.052112
     19          6           0        3.117698    2.552787    0.266317
     20          6           0        3.793077    1.189593    0.181929
     21          1           0        3.203990    2.958261    1.271086
     22          1           0        3.539180    3.268446   -0.430534
     23          6           0        2.742885    0.258931    0.823048
     24          1           0        4.739191    1.145495    0.707579
     25          1           0        3.964898    0.917017   -0.855903
     26          6           0        2.728687   -1.122691    0.232427
     27          7           0        1.422662    0.899403    0.601242
     28          1           0        1.527068    2.118969   -1.122471
     29          1           0        0.959888    2.949891    0.322010
     30          1           0        2.927786    0.165247    1.889270
     31          1           0        1.011561    1.058041    1.509159
     32          8           0        1.761630   -1.548901   -0.376735
     33          8           0        3.775938   -1.887141    0.360625
     34          1           0        4.484386   -1.495017    0.877947
     35         29           0        0.145843   -0.355563   -0.448617
     36         17           0       -0.761665   -1.552942   -2.144388
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542757   0.000000
     3  C    1.545707   2.458321   0.000000
     4  H    1.084057   2.173253   2.188462   0.000000
     5  H    1.084034   2.183524   2.177652   1.750504   0.000000
     6  C    2.398210   2.311109   1.527933   3.056375   3.224325
     7  H    2.198933   3.294025   1.084421   2.363489   2.845139
     8  H    2.182161   3.093308   1.086476   2.982224   2.326209
     9  N    2.405701   1.483144   2.377102   3.238578   3.040581
    10  H    2.213007   1.082318   3.316125   2.843097   2.385898
    11  H    2.188130   1.082919   3.064042   2.345045   3.001685
    12  H    2.674987   2.018458   2.570643   3.683749   2.972238
    13  C    3.812510   3.673088   2.641221   4.518182   4.490175
    14  H    2.775730   2.582674   2.151849   3.084911   3.784236
    15  O    4.623990   4.120053   3.677971   5.393795   5.260640
    16  O    4.485585   4.710287   3.038932   5.090212   5.097962
    17  H    4.135165   4.657714   2.607768   4.622899   4.728349
    18  C    5.319244   4.064649   5.662908   6.186360   5.421155
    19  C    6.817580   5.578095   7.123094   7.693209   6.853159
    20  C    7.474978   6.146155   7.606521   8.308860   7.702907
    21  H    7.155385   6.074029   7.346712   8.106992   7.082434
    22  H    7.281938   6.007708   7.778294   8.091945   7.255032
    23  C    6.711760   5.488899   6.577900   7.575273   7.052439
    24  H    8.483786   7.192576   8.545105   9.345513   8.679778
    25  H    7.632732   6.196937   7.884837   8.364883   7.940246
    26  C    7.060767   5.796506   6.831500   7.799668   7.601128
    27  N    5.269849   4.086823   5.222784   6.165047   5.572202
    28  H    5.159959   3.747502   5.711143   5.889673   5.354185
    29  H    4.788105   3.736511   5.197319   5.714689   4.704468
    30  H    7.211370   6.137032   6.901826   8.139447   7.494070
    31  H    5.158181   4.215726   4.915749   6.140268   5.369588
    32  O    6.370245   5.117122   6.130014   7.004021   7.043582
    33  O    8.344001   7.079880   8.063155   9.061882   8.900612
    34  H    8.893403   7.638846   8.622454   9.672504   9.362963
    35  Cu   4.367185   3.134328   4.242680   5.041030   5.039912
    36  Cl   4.698500   3.596011   4.709958   4.906271   5.645474
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.183299   0.000000
     8  H    2.163431   1.760170   0.000000
     9  N    1.474857   3.316301   2.817923   0.000000
    10  H    3.251093   4.220073   3.726492   2.109286   0.000000
    11  H    2.704178   3.666231   3.906054   2.082277   1.760276
    12  H    2.012107   3.624103   2.603278   1.013304   2.278923
    13  C    1.506840   3.105076   2.811290   2.427738   4.477005
    14  H    1.089378   2.412521   3.041230   2.069386   3.625580
    15  O    2.364504   4.264994   3.790548   2.677377   4.759924
    16  O    2.434969   3.136713   3.020733   3.624842   5.562164
    17  H    2.468370   2.437949   2.615924   3.827825   5.562339
    18  C    4.877238   6.706838   5.689684   3.499402   3.541608
    19  C    6.305386   8.172153   7.066762   4.978943   4.998977
    20  C    6.531882   8.588883   7.650237   5.336800   5.770171
    21  H    6.626523   8.409693   7.129235   5.388326   5.503911
    22  H    7.044891   8.832159   7.763416   5.641842   5.286717
    23  C    5.388029   7.502920   6.615219   4.401274   5.362513
    24  H    7.462050   9.526030   8.521565   6.325645   6.813783
    25  H    6.759238   8.831866   8.067663   5.530462   5.818006
    26  C    5.444365   7.626764   7.049433   4.670602   5.875553
    27  N    4.160093   6.198984   5.262428   3.036456   3.952287
    28  H    4.909129   6.709909   5.924355   3.465461   3.168888
    29  H    4.682172   6.274583   5.093267   3.324273   3.102557
    30  H    5.758226   7.812922   6.793720   4.928622   6.051636
    31  H    3.973583   5.899535   4.766722   3.035428   4.147054
    32  O    4.671354   6.835355   6.504546   4.031493   5.364098
    33  O    6.640731   8.816405   8.273534   5.951411   7.159737
    34  H    7.257786   9.427418   8.735897   6.501769   7.625609
    35  Cu   2.883140   5.029702   4.673461   2.039426   3.478649
    36  Cl   3.432805   5.129746   5.530941   3.166658   4.220289
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.888173   0.000000
    13  C    4.075294   2.615319   0.000000
    14  H    2.519759   2.891597   2.079836   0.000000
    15  O    4.477857   2.778823   1.209910   2.824538   0.000000
    16  O    5.122208   3.717044   1.314718   2.873765   2.189009
    17  H    5.070448   3.957573   1.910011   2.853352   3.002697
    18  C    4.544223   3.138970   5.145407   5.428882   4.575053
    19  C    6.022694   4.564439   6.387651   6.859104   5.651509
    20  C    6.420137   5.104999   6.399083   6.941121   5.461803
    21  H    6.660425   4.795925   6.575342   7.308610   5.844008
    22  H    6.390072   5.276241   7.283178   7.550315   6.610420
    23  C    5.797219   4.198909   5.034627   5.812913   4.012747
    24  H    7.491688   6.034545   7.192269   7.898281   6.184210
    25  H    6.296146   5.477896   6.762188   7.016656   5.856227
    26  C    5.864212   4.766405   5.002479   5.611703   3.905387
    27  N    4.523951   2.759721   4.066105   4.695415   3.281565
    28  H    4.011420   3.382444   5.405256   5.278916   4.918417
    29  H    4.425891   2.738743   5.067404   5.378368   4.699960
    30  H    6.556416   4.578607   5.165321   6.290014   4.089006
    31  H    4.833148   2.493767   3.689043   4.693030   2.948717
    32  O    5.032201   4.366190   4.343965   4.655632   3.361162
    33  O    7.092418   6.050682   6.070958   6.747153   4.919868
    34  H    7.743532   6.469861   6.647031   7.469251   5.472130
    35  Cu   3.186208   2.513510   3.024414   3.007096   2.448550
    36  Cl   2.954407   4.085126   3.928658   2.777741   3.767547
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959372   0.000000
    18  C    6.365136   6.859109   0.000000
    19  C    7.558402   8.137015   1.518417   0.000000
    20  C    7.564176   8.260107   2.373096   1.523665   0.000000
    21  H    7.642128   8.231813   2.154914   1.086929   2.159044
    22  H    8.485872   9.012715   2.174549   1.084166   2.182018
    23  C    6.145814   6.899735   2.403577   2.390023   1.542747
    24  H    8.287894   9.034175   3.340597   2.191899   1.083229
    25  H    7.986989   8.655012   2.760438   2.157051   1.086700
    26  C    6.086436   6.884844   3.521347   3.696163   2.546004
    27  N    5.262945   5.892651   1.497231   2.391443   2.424644
    28  H    6.688302   7.120331   1.084921   2.155698   2.774886
    29  H    6.211447   6.600325   1.082412   2.194753   3.338447
    30  H    6.124337   6.934800   3.096465   2.893162   2.170950
    31  H    4.761538   5.401566   2.056638   2.866136   3.084749
    32  O    5.461860   6.201779   3.787612   4.367640   3.455175
    33  O    7.049710   7.899796   4.637249   4.489447   3.081967
    34  H    7.599924   8.468340   4.755463   4.315860   2.858231
    35  Cu   4.317355   4.865824   3.022024   4.219189   4.010912
    36  Cl   5.005345   5.340301   4.955127   6.141496   5.803355
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.761840   0.000000
    23  C    2.774840   3.356000   0.000000
    24  H    2.441414   2.691142   2.187365   0.000000
    25  H    3.044625   2.427219   2.178364   1.759605   0.000000
    26  C    4.237793   4.514256   1.502636   3.067991   2.621658
    27  N    2.803696   3.340146   1.484046   3.327347   2.930281
    28  H    3.040656   2.418402   2.953472   3.822887   2.731073
    29  H    2.436557   2.705651   3.266708   4.205668   3.814464
    30  H    2.873911   3.922389   1.086183   2.374546   3.029312
    31  H    2.911058   3.877778   2.026527   3.813845   3.786239
    32  O    5.011010   5.135115   2.381301   4.159492   3.341368
    33  O    4.963263   5.221308   2.426243   3.200799   3.062507
    34  H    4.650339   5.029525   2.472281   2.658243   3.015629
    35  Cu   4.826082   4.964726   2.956241   4.968784   4.046050
    36  Cl   6.909619   6.684336   4.936642   6.758306   5.486464
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.435280   0.000000
    28  H    3.713219   2.114102   0.000000
    29  H    4.441013   2.120526   1.760298   0.000000
    30  H    2.107973   2.112676   3.853521   3.752755   0.000000
    31  H    3.055186   1.009199   2.883885   2.234074   2.147903
    32  O    1.219808   2.658106   3.750255   4.622787   3.071318
    33  O    1.302901   3.655219   4.827619   5.597187   2.695998
    34  H    1.907303   3.896661   5.080187   5.699856   2.490432
    35  Cu   2.779099   2.075430   2.912932   3.490352   3.670989
    36  Cl   4.244635   4.280627   4.445846   5.415013   5.730150
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.303838   0.000000
    33  O    4.199406   2.171530   0.000000
    34  H    4.356266   2.998422   0.960876   0.000000
    35  Cu   2.565274   2.009973   4.022212   4.677722   0.000000
    36  Cl   4.828040   3.080849   5.193902   6.054661   2.265597
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.96D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.602592    1.901796    0.569175
      2          6           0        2.184171    1.652273    1.122275
      3          6           0        3.797462    0.857712   -0.553824
      4          1           0        4.341143    1.782447    1.353698
      5          1           0        3.699710    2.907210    0.175676
      6          6           0        2.613521   -0.084377   -0.340916
      7          1           0        4.749867    0.344850   -0.477240
      8          1           0        3.739771    1.327761   -1.531656
      9          7           0        1.517618    0.790603    0.115822
     10          1           0        1.606803    2.556351    1.266157
     11          1           0        2.209190    1.102569    2.054966
     12          1           0        1.285410    1.391737   -0.666166
     13          6           0        2.108876   -0.960926   -1.457860
     14          1           0        2.833725   -0.763884    0.481595
     15          8           0        0.930389   -1.216852   -1.555595
     16          8           0        2.972287   -1.492408   -2.294838
     17          1           0        3.876448   -1.213716   -2.136037
     18          6           0       -1.673856    2.219078   -0.024775
     19          6           0       -3.122830    2.533262   -0.352423
     20          6           0       -3.795073    1.172629   -0.217055
     21          1           0       -3.211734    2.901551   -1.371185
     22          1           0       -3.544685    3.273016    0.318560
     23          6           0       -2.743944    0.221391   -0.825612
     24          1           0       -4.741988    1.107333   -0.739043
     25          1           0       -3.964515    0.937807    0.830354
     26          6           0       -2.725704   -1.137685   -0.184914
     27          7           0       -1.424750    0.872351   -0.629734
     28          1           0       -1.528873    2.153886    1.048437
     29          1           0       -0.965995    2.932656   -0.426464
     30          1           0       -2.930468    0.088401   -1.887364
     31          1           0       -1.015555    0.998570   -1.543578
     32          8           0       -1.756671   -1.539283    0.437683
     33          8           0       -3.771494   -1.908537   -0.283207
     34          1           0       -4.481687   -1.537094   -0.813243
     35         29           0       -0.143384   -0.340679    0.463001
     36         17           0        0.769655   -1.473337    2.199773
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5119721      0.2363702      0.2177456
 Leave Link  202 at Sun Mar 27 05:06:26 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2159.2601935951 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2559
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.78D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     160
 GePol: Fraction of low-weight points (<1% of avg)   =       6.25%
 GePol: Cavity surface area                          =    340.198 Ang**2
 GePol: Cavity volume                                =    371.105 Ang**3
 Leave Link  301 at Sun Mar 27 05:06:28 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.34D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  2.23D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   481   481   481   481   481 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Sun Mar 27 05:06:33 2022, MaxMem=  1073741824 cpu:         6.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Mar 27 05:06:34 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-3315.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999806    0.019683    0.000510   -0.000855 Ang=   2.26 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999649    0.026449    0.000650   -0.001079 Ang=   3.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.29D-01
 Max alpha theta=  0.373 degrees.
 Max  beta theta=  0.371 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Sun Mar 27 05:07:16 2022, MaxMem=  1073741824 cpu:        56.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19645443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2549.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.02D-15 for   1733   1142.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.22D-15 for   2549.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.97D-13 for   2206   2189.
 E= -2902.31751591580    
 DIIS: error= 5.96D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.31751591580     IErMin= 1 ErrMin= 5.96D-03
 ErrMax= 5.96D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-02 BMatP= 4.31D-02
 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.96D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   120.257 Goal=   None    Shift=    0.000
 Gap=   217.266 Goal=   None    Shift=    0.000
 GapD=  120.257 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.01D-03 MaxDP=5.08D-01              OVMax= 7.47D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.82D-03    CP:  9.87D-01
 E= -2902.31974534021     Delta-E=       -0.002229424413 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31974534021     IErMin= 2 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 4.31D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com: -0.135D-01 0.101D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.135D-01 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.47D-04 MaxDP=3.36D-02 DE=-2.23D-03 OVMax= 2.16D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.24D-04    CP:  9.85D-01  1.06D+00
 E= -2902.31982622324     Delta-E=       -0.000080883031 Rises=F Damp=F
 DIIS: error= 5.90D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.31982622324     IErMin= 3 ErrMin= 5.90D-05
 ErrMax= 5.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 1.47D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.412D-02 0.116D+00 0.889D+00
 Coeff:     -0.412D-02 0.116D+00 0.889D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.96D-05 MaxDP=1.24D-02 DE=-8.09D-05 OVMax= 9.40D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.70D-05    CP:  9.84D-01  1.08D+00  1.03D+00
 E= -2902.31983064590     Delta-E=       -0.000004422663 Rises=F Damp=F
 DIIS: error= 4.93D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31983064590     IErMin= 4 ErrMin= 4.93D-05
 ErrMax= 4.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 2.61D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-03-0.133D+00 0.538D+00 0.595D+00
 Coeff:      0.186D-03-0.133D+00 0.538D+00 0.595D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.71D-05 MaxDP=6.89D-03 DE=-4.42D-06 OVMax= 6.10D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.40D-05    CP:  9.85D-01  1.07D+00  1.19D+00  5.92D-01
 E= -2902.31983565559     Delta-E=       -0.000005009687 Rises=F Damp=F
 DIIS: error= 6.94D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31983565559     IErMin= 5 ErrMin= 6.94D-06
 ErrMax= 6.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-07 BMatP= 2.48D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-03-0.519D-01 0.159D+00 0.209D+00 0.684D+00
 Coeff:      0.204D-03-0.519D-01 0.159D+00 0.209D+00 0.684D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=2.67D-03 DE=-5.01D-06 OVMax= 1.63D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.17D-06    CP:  9.85D-01  1.08D+00  1.18D+00  6.92D-01  7.90D-01
 E= -2902.31983588571     Delta-E=       -0.000000230124 Rises=F Damp=F
 DIIS: error= 5.12D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31983588571     IErMin= 6 ErrMin= 5.12D-06
 ErrMax= 5.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 5.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.356D-04 0.140D-01-0.768D-01-0.736D-01 0.268D+00 0.869D+00
 Coeff:      0.356D-04 0.140D-01-0.768D-01-0.736D-01 0.268D+00 0.869D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.86D-06 MaxDP=1.16D-03 DE=-2.30D-07 OVMax= 2.20D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.64D-06    CP:  9.85D-01  1.07D+00  1.20D+00  6.44D-01  1.09D+00
                    CP:  9.36D-01
 E= -2902.31983603748     Delta-E=       -0.000000151769 Rises=F Damp=F
 DIIS: error= 4.65D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31983603748     IErMin= 7 ErrMin= 4.65D-06
 ErrMax= 4.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-08 BMatP= 1.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-04 0.203D-01-0.799D-01-0.907D-01-0.509D-02 0.479D+00
 Coeff-Com:  0.676D+00
 Coeff:     -0.298D-04 0.203D-01-0.799D-01-0.907D-01-0.509D-02 0.479D+00
 Coeff:      0.676D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.87D-06 MaxDP=8.62D-04 DE=-1.52D-07 OVMax= 1.67D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.07D-06    CP:  9.85D-01  1.07D+00  1.19D+00  6.83D-01  1.07D+00
                    CP:  1.46D+00  9.66D-01
 E= -2902.31983612011     Delta-E=       -0.000000082627 Rises=F Damp=F
 DIIS: error= 4.01D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31983612011     IErMin= 8 ErrMin= 4.01D-06
 ErrMax= 4.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-08 BMatP= 8.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-04-0.189D-02 0.165D-01 0.127D-01-0.993D-01-0.273D+00
 Coeff-Com:  0.139D+00 0.121D+01
 Coeff:     -0.181D-04-0.189D-02 0.165D-01 0.127D-01-0.993D-01-0.273D+00
 Coeff:      0.139D+00 0.121D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.31D-06 MaxDP=1.08D-03 DE=-8.26D-08 OVMax= 2.51D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  9.85D-01  1.07D+00  1.18D+00  6.92D-01  1.12D+00
                    CP:  1.85D+00  1.42D+00  2.10D+00
 E= -2902.31983621660     Delta-E=       -0.000000096486 Rises=F Damp=F
 DIIS: error= 3.31D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31983621660     IErMin= 9 ErrMin= 3.31D-06
 ErrMax= 3.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 4.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-04-0.205D-01 0.808D-01 0.915D-01-0.394D-02-0.519D+00
 Coeff-Com: -0.651D+00 0.159D+00 0.186D+01
 Coeff:      0.281D-04-0.205D-01 0.808D-01 0.915D-01-0.394D-02-0.519D+00
 Coeff:     -0.651D+00 0.159D+00 0.186D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.00D-05 MaxDP=1.76D-03 DE=-9.65D-08 OVMax= 4.78D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.30D-06    CP:  9.84D-01  1.08D+00  1.16D+00  7.22D-01  1.15D+00
                    CP:  2.60D+00  2.20D+00  3.00D+00  2.05D+00
 E= -2902.31983634418     Delta-E=       -0.000000127580 Rises=F Damp=F
 DIIS: error= 1.86D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31983634418     IErMin=10 ErrMin= 1.86D-06
 ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 2.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-04-0.101D-01 0.325D-01 0.413D-01 0.679D-01-0.910D-01
 Coeff-Com: -0.454D+00-0.731D+00 0.974D+00 0.117D+01
 Coeff:      0.286D-04-0.101D-01 0.325D-01 0.413D-01 0.679D-01-0.910D-01
 Coeff:     -0.454D+00-0.731D+00 0.974D+00 0.117D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.07D-06 MaxDP=1.69D-03 DE=-1.28D-07 OVMax= 4.08D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  9.84D-01  1.08D+00  1.15D+00  7.51D-01  1.17D+00
                    CP:  3.00D+00  2.84D+00  3.00D+00  3.00D+00  2.26D+00
 E= -2902.31983639524     Delta-E=       -0.000000051064 Rises=F Damp=F
 DIIS: error= 6.97D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31983639524     IErMin=11 ErrMin= 6.97D-07
 ErrMax= 6.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 1.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-06 0.323D-02-0.146D-01-0.152D-01 0.181D-01 0.128D+00
 Coeff-Com:  0.584D-01-0.221D+00-0.311D+00 0.332D+00 0.102D+01
 Coeff:     -0.348D-06 0.323D-02-0.146D-01-0.152D-01 0.181D-01 0.128D+00
 Coeff:      0.584D-01-0.221D+00-0.311D+00 0.332D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.39D-06 MaxDP=5.48D-04 DE=-5.11D-08 OVMax= 1.37D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.09D-07    CP:  9.84D-01  1.08D+00  1.14D+00  7.65D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  1.70D+00
 E= -2902.31983640015     Delta-E=       -0.000000004906 Rises=F Damp=F
 DIIS: error= 3.79D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31983640015     IErMin=12 ErrMin= 3.79D-07
 ErrMax= 3.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 1.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-05 0.200D-02-0.807D-02-0.883D-02 0.149D-02 0.580D-01
 Coeff-Com:  0.509D-01-0.268D-01-0.197D+00 0.507D-01 0.402D+00 0.676D+00
 Coeff:     -0.218D-05 0.200D-02-0.807D-02-0.883D-02 0.149D-02 0.580D-01
 Coeff:      0.509D-01-0.268D-01-0.197D+00 0.507D-01 0.402D+00 0.676D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.34D-07 MaxDP=3.92D-05 DE=-4.91D-09 OVMax= 1.26D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  9.84D-01  1.08D+00  1.14D+00  7.67D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.79D+00
                    CP:  1.75D+00  1.09D+00
 E= -2902.31983640029     Delta-E=       -0.000000000139 Rises=F Damp=F
 DIIS: error= 3.55D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31983640029     IErMin=13 ErrMin= 3.55D-07
 ErrMax= 3.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 2.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.762D-06-0.502D-04 0.614D-03 0.509D-03-0.459D-02-0.972D-02
 Coeff-Com:  0.157D-02 0.518D-01-0.142D-02-0.611D-01-0.106D+00 0.254D+00
 Coeff-Com:  0.875D+00
 Coeff:     -0.762D-06-0.502D-04 0.614D-03 0.509D-03-0.459D-02-0.972D-02
 Coeff:      0.157D-02 0.518D-01-0.142D-02-0.611D-01-0.106D+00 0.254D+00
 Coeff:      0.875D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.32D-07 MaxDP=4.81D-05 DE=-1.39D-10 OVMax= 8.74D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.38D-08    CP:  9.84D-01  1.08D+00  1.14D+00  7.68D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.77D+00  1.17D+00  1.45D+00
 E= -2902.31983640050     Delta-E=       -0.000000000209 Rises=F Damp=F
 DIIS: error= 3.12D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31983640050     IErMin=14 ErrMin= 3.12D-07
 ErrMax= 3.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-05-0.101D-02 0.407D-02 0.448D-02-0.985D-03-0.288D-01
 Coeff-Com: -0.272D-01 0.195D-01 0.941D-01-0.249D-01-0.210D+00-0.328D+00
 Coeff-Com:  0.620D-01 0.144D+01
 Coeff:      0.106D-05-0.101D-02 0.407D-02 0.448D-02-0.985D-03-0.288D-01
 Coeff:     -0.272D-01 0.195D-01 0.941D-01-0.249D-01-0.210D+00-0.328D+00
 Coeff:      0.620D-01 0.144D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.89D-07 MaxDP=6.18D-05 DE=-2.09D-10 OVMax= 1.26D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.23D-08    CP:  9.84D-01  1.08D+00  1.14D+00  7.69D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.81D+00  1.24D+00  1.93D+00  2.08D+00
 E= -2902.31983640075     Delta-E=       -0.000000000257 Rises=F Damp=F
 DIIS: error= 2.47D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31983640075     IErMin=15 ErrMin= 2.47D-07
 ErrMax= 2.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 7.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.879D-06-0.194D-03 0.438D-03 0.613D-03 0.399D-02 0.894D-03
 Coeff-Com: -0.677D-02-0.407D-01 0.249D-01 0.464D-01 0.339D-01-0.288D+00
 Coeff-Com: -0.697D+00 0.318D+00 0.160D+01
 Coeff:      0.879D-06-0.194D-03 0.438D-03 0.613D-03 0.399D-02 0.894D-03
 Coeff:     -0.677D-02-0.407D-01 0.249D-01 0.464D-01 0.339D-01-0.288D+00
 Coeff:     -0.697D+00 0.318D+00 0.160D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.44D-07 MaxDP=1.09D-04 DE=-2.57D-10 OVMax= 1.72D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.22D-08    CP:  9.84D-01  1.08D+00  1.14D+00  7.71D-01  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.86D+00  1.29D+00  2.31D+00  3.00D+00  2.76D+00
 E= -2902.31983640082     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31983640082     IErMin=16 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 4.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.624D-06 0.782D-03-0.323D-02-0.357D-02 0.245D-02 0.221D-01
 Coeff-Com:  0.239D-01-0.329D-01-0.666D-01 0.336D-01 0.183D+00 0.181D+00
 Coeff-Com: -0.259D+00-0.111D+01 0.500D+00 0.152D+01
 Coeff:     -0.624D-06 0.782D-03-0.323D-02-0.357D-02 0.245D-02 0.221D-01
 Coeff:      0.239D-01-0.329D-01-0.666D-01 0.336D-01 0.183D+00 0.181D+00
 Coeff:     -0.259D+00-0.111D+01 0.500D+00 0.152D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.45D-07 MaxDP=1.28D-04 DE=-7.19D-11 OVMax= 1.82D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.28D-07    CP:  9.84D-01  1.08D+00  1.14D+00  7.72D-01  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.90D+00  1.31D+00  2.42D+00  3.00D+00  3.00D+00
                    CP:  2.78D+00
 E= -2902.31983640102     Delta-E=       -0.000000000195 Rises=F Damp=F
 DIIS: error= 4.76D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31983640102     IErMin=17 ErrMin= 4.76D-08
 ErrMax= 4.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-12 BMatP= 2.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.411D-06 0.302D-03-0.116D-02-0.134D-02 0.122D-03 0.622D-02
 Coeff-Com:  0.112D-01-0.355D-02-0.261D-01-0.587D-03 0.528D-01 0.125D+00
 Coeff-Com:  0.751D-01-0.434D+00-0.201D+00 0.488D+00 0.908D+00
 Coeff:     -0.411D-06 0.302D-03-0.116D-02-0.134D-02 0.122D-03 0.622D-02
 Coeff:      0.112D-01-0.355D-02-0.261D-01-0.587D-03 0.528D-01 0.125D+00
 Coeff:      0.751D-01-0.434D+00-0.201D+00 0.488D+00 0.908D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=4.50D-05 DE=-1.95D-10 OVMax= 4.70D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.87D-08    CP:  9.84D-01  1.08D+00  1.14D+00  7.72D-01  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.91D+00  1.30D+00  2.30D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.40D+00
 E= -2902.31983640102     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.78D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.31983640102     IErMin=18 ErrMin= 1.78D-08
 ErrMax= 1.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 4.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.729D-07-0.161D-03 0.693D-03 0.733D-03-0.664D-03-0.575D-02
 Coeff-Com: -0.317D-02 0.878D-02 0.143D-01-0.122D-01-0.432D-01-0.194D-01
 Coeff-Com:  0.109D+00 0.228D+00-0.228D+00-0.353D+00 0.289D+00 0.101D+01
 Coeff:      0.729D-07-0.161D-03 0.693D-03 0.733D-03-0.664D-03-0.575D-02
 Coeff:     -0.317D-02 0.878D-02 0.143D-01-0.122D-01-0.432D-01-0.194D-01
 Coeff:      0.109D+00 0.228D+00-0.228D+00-0.353D+00 0.289D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.56D-08 MaxDP=1.90D-05 DE=-3.64D-12 OVMax= 1.63D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.31D-08    CP:  9.84D-01  1.08D+00  1.14D+00  7.72D-01  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.92D+00  1.29D+00  2.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.60D+00  1.79D+00
 E= -2902.31983640101     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 7.29D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2902.31983640102     IErMin=19 ErrMin= 7.29D-09
 ErrMax= 7.29D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 1.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.667D-07-0.695D-04 0.282D-03 0.309D-03-0.126D-03-0.194D-02
 Coeff-Com: -0.188D-02 0.186D-02 0.623D-02-0.232D-02-0.147D-01-0.196D-01
 Coeff-Com:  0.871D-02 0.980D-01-0.129D-01-0.128D+00-0.688D-01 0.181D+00
 Coeff-Com:  0.954D+00
 Coeff:      0.667D-07-0.695D-04 0.282D-03 0.309D-03-0.126D-03-0.194D-02
 Coeff:     -0.188D-02 0.186D-02 0.623D-02-0.232D-02-0.147D-01-0.196D-01
 Coeff:      0.871D-02 0.980D-01-0.129D-01-0.128D+00-0.688D-01 0.181D+00
 Coeff:      0.954D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=2.75D-06 DE= 1.09D-11 OVMax= 3.93D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.06D-09    CP:  9.84D-01  1.08D+00  1.14D+00  7.71D-01  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.91D+00  1.28D+00  2.16D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.64D+00  1.95D+00  1.26D+00
 E= -2902.31983640114     Delta-E=       -0.000000000124 Rises=F Damp=F
 DIIS: error= 6.64D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31983640114     IErMin=20 ErrMin= 6.64D-09
 ErrMax= 6.64D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-13 BMatP= 1.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-07 0.358D-04-0.155D-03-0.165D-03 0.167D-03 0.133D-02
 Coeff-Com:  0.689D-03-0.223D-02-0.309D-02 0.291D-02 0.101D-01 0.367D-02
 Coeff-Com: -0.278D-01-0.517D-01 0.576D-01 0.833D-01-0.822D-01-0.252D+00
 Coeff-Com:  0.810D-01 0.118D+01
 Coeff:     -0.131D-07 0.358D-04-0.155D-03-0.165D-03 0.167D-03 0.133D-02
 Coeff:      0.689D-03-0.223D-02-0.309D-02 0.291D-02 0.101D-01 0.367D-02
 Coeff:     -0.278D-01-0.517D-01 0.576D-01 0.833D-01-0.822D-01-0.252D+00
 Coeff:      0.810D-01 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.20D-09 MaxDP=1.26D-06 DE=-1.24D-10 OVMax= 3.14D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.31983640114     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 5.58D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31983640114     IErMin=20 ErrMin= 5.58D-09
 ErrMax= 5.58D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-14 BMatP= 1.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-04-0.133D-03-0.147D-03 0.502D-04 0.914D-03 0.865D-03
 Coeff-Com: -0.784D-03-0.295D-02 0.989D-03 0.691D-02 0.971D-02-0.293D-02
 Coeff-Com: -0.467D-01 0.339D-02 0.609D-01 0.379D-01-0.813D-01-0.484D+00
 Coeff-Com: -0.607D-01 0.156D+01
 Coeff:      0.328D-04-0.133D-03-0.147D-03 0.502D-04 0.914D-03 0.865D-03
 Coeff:     -0.784D-03-0.295D-02 0.989D-03 0.691D-02 0.971D-02-0.293D-02
 Coeff:     -0.467D-01 0.339D-02 0.609D-01 0.379D-01-0.813D-01-0.484D+00
 Coeff:     -0.607D-01 0.156D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.22D-08 MaxDP=3.41D-06 DE=-3.64D-12 OVMax= 3.92D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.29D-08    CP:  1.00D+00
 E= -2902.31983640125     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 4.08D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31983640125     IErMin=20 ErrMin= 4.08D-09
 ErrMax= 4.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-14 BMatP= 6.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.60D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.60D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.62D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.62D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.66D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.356D-03-0.811D-04-0.461D-03-0.100D-02 0.154D-02 0.925D-02
 Coeff-Com:  0.806D-02-0.238D-01-0.212D-01 0.541D-01 0.118D+00-0.118D+00
 Coeff-Com: -0.786D+00-0.623D-01 0.182D+01
 Coeff:      0.356D-03-0.811D-04-0.461D-03-0.100D-02 0.154D-02 0.925D-02
 Coeff:      0.806D-02-0.238D-01-0.212D-01 0.541D-01 0.118D+00-0.118D+00
 Coeff:     -0.786D+00-0.623D-01 0.182D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.26D-09 MaxDP=1.89D-06 DE=-1.12D-10 OVMax= 5.39D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.08D-09    CP:  1.00D+00  1.22D+00
 E= -2902.31983640121     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 1.97D-09 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2902.31983640125     IErMin=16 ErrMin= 1.97D-09
 ErrMax= 1.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 3.57D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.98D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.114D-04 0.560D-04-0.997D-04-0.862D-03-0.189D-03 0.548D-02
 Coeff-Com: -0.260D-03-0.964D-02-0.542D-02 0.199D-01 0.109D+00-0.744D-01
 Coeff-Com: -0.420D+00 0.833D-01 0.129D+01
 Coeff:     -0.114D-04 0.560D-04-0.997D-04-0.862D-03-0.189D-03 0.548D-02
 Coeff:     -0.260D-03-0.964D-02-0.542D-02 0.199D-01 0.109D+00-0.744D-01
 Coeff:     -0.420D+00 0.833D-01 0.129D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=4.19D-06 DE= 4.27D-11 OVMax= 2.94D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.18D-09    CP:  1.00D+00  7.35D-01  1.96D+00
 E= -2902.31983640127     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 9.07D-10 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31983640127     IErMin=16 ErrMin= 9.07D-10
 ErrMax= 9.07D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-15 BMatP= 1.20D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.40D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.353D-04 0.661D-04-0.988D-03-0.238D-02 0.164D-02 0.707D-02
 Coeff-Com: -0.205D-03-0.230D-01-0.309D-01 0.984D-01 0.243D+00-0.136D+00
 Coeff-Com: -0.742D+00 0.633D+00 0.953D+00
 Coeff:      0.353D-04 0.661D-04-0.988D-03-0.238D-02 0.164D-02 0.707D-02
 Coeff:     -0.205D-03-0.230D-01-0.309D-01 0.984D-01 0.243D+00-0.136D+00
 Coeff:     -0.742D+00 0.633D+00 0.953D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.95D-09 MaxDP=1.98D-06 DE=-6.55D-11 OVMax= 1.74D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.26D-09    CP:  1.00D+00  5.34D-01  2.47D+00  1.59D+00
 E= -2902.31983640115     Delta-E=        0.000000000126 Rises=F Damp=F
 DIIS: error= 3.81D-10 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2902.31983640127     IErMin=16 ErrMin= 3.81D-10
 ErrMax= 3.81D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-15 BMatP= 5.12D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.67D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.637D-04-0.274D-03-0.116D-02-0.710D-03 0.273D-02 0.202D-02
 Coeff-Com: -0.533D-02-0.931D-02 0.256D-01 0.876D-01-0.139D-01-0.251D+00
 Coeff-Com:  0.219D-01 0.313D+00 0.829D+00
 Coeff:      0.637D-04-0.274D-03-0.116D-02-0.710D-03 0.273D-02 0.202D-02
 Coeff:     -0.533D-02-0.931D-02 0.256D-01 0.876D-01-0.139D-01-0.251D+00
 Coeff:      0.219D-01 0.313D+00 0.829D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.46D-09 MaxDP=3.34D-07 DE= 1.26D-10 OVMax= 4.25D-08

 Error on total polarization charges =  0.01521
 SCF Done:  E(UBHandHLYP) =  -2902.31983640     A.U. after   25 cycles
            NFock= 25  Conv=0.25D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892774835758D+03 PE=-1.118080891292D+04 EE= 3.226454047161D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Sun Mar 27 06:01:02 2022, MaxMem=  1073741824 cpu:      6459.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.12838262D+03


 **** Warning!!: The largest beta MO coefficient is  0.12338671D+03

 Leave Link  801 at Sun Mar 27 06:01:03 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Sun Mar 27 06:01:08 2022, MaxMem=  1073741824 cpu:         5.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Mar 27 06:01:09 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     246
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Mar 27 07:14:35 2022, MaxMem=  1073741824 cpu:      9002.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.54D+02 2.24D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.24D+01 4.88D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.13D-01 9.96D-02.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.66D-03 4.10D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.34D-05 5.54D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 4.98D-07 4.15D-05.
    107 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.29D-09 3.30D-06.
     41 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 3.53D-11 3.89D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 2.46D-13 3.34D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 5.09D-15 3.49D-09.
      3 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 7.51D-15 1.08D-08.
      1 vectors produced by pass 11 Test12= 6.73D-14 1.00D-09 XBig12= 1.14D-15 2.62D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   806 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.09 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Mar 27 12:51:39 2022, MaxMem=  1073741824 cpu:     41628.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     246
 Leave Link  701 at Sun Mar 27 12:53:05 2022, MaxMem=  1073741824 cpu:       255.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Mar 27 12:53:05 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Mar 27 13:24:02 2022, MaxMem=  1073741824 cpu:      6054.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.16952304D+00 4.91863801D+00-3.42255968D+00
 Polarizability= 2.28346043D+02 1.86495834D+00 1.98473825D+02
                 7.87659679D+00-1.94789739D+00 1.88458695D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000022166   -0.000047627   -0.000080751
      2        6          -0.000031963   -0.000062249   -0.000095574
      3        6           0.000026880    0.000032453   -0.000002048
      4        1          -0.000018132    0.000010998   -0.000006054
      5        1           0.000007815   -0.000028280   -0.000003822
      6        6          -0.000022251    0.000036890   -0.000043290
      7        1          -0.000089292   -0.000060694   -0.000043171
      8        1          -0.000041710    0.000105949    0.000089528
      9        7          -0.000100271   -0.000078604    0.000140412
     10        1          -0.000059717   -0.000029497   -0.000058732
     11        1           0.000006887   -0.000012044    0.000014686
     12        1          -0.000026690    0.000051404   -0.000007948
     13        6           0.000072768    0.000027863   -0.000031416
     14        1           0.000004463   -0.000026943   -0.000031091
     15        8          -0.000034089    0.000196675    0.000124981
     16        8           0.000017525   -0.000059594    0.000047266
     17        1           0.000037759   -0.000056103    0.000058128
     18        6           0.000044340   -0.000026031    0.000205527
     19        6          -0.000011602   -0.000038797    0.000040972
     20        6           0.000118019   -0.000077598    0.000220804
     21        1          -0.000017164    0.000087987   -0.000072000
     22        1           0.000015081    0.000006000    0.000008459
     23        6          -0.000077593   -0.000140213   -0.000030201
     24        1           0.000020434   -0.000028686    0.000020200
     25        1          -0.000096863   -0.000119286    0.000002712
     26        6          -0.000023442    0.000256485   -0.000049583
     27        7          -0.000048729    0.000177501   -0.000118529
     28        1           0.000051418    0.000240722   -0.000234153
     29        1          -0.000016601   -0.000007350   -0.000033552
     30        1          -0.000068719    0.000025448    0.000248838
     31        1          -0.000004218   -0.000018322   -0.000022649
     32        8           0.000084454   -0.000081581   -0.000007768
     33        8          -0.000000688    0.000012340    0.000121033
     34        1           0.000090359   -0.000081363   -0.000355042
     35       29           0.000208212   -0.000220396   -0.000001526
     36       17           0.000005487    0.000032545   -0.000014646
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000355042 RMS     0.000093166
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Mar 27 13:24:02 2022, MaxMem=  1073741824 cpu:         1.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000436099 RMS     0.000115275
 Search for a local minimum.
 Step number   3 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11528D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.08197552 RMS(Int)=  0.00156356
 Iteration  2 RMS(Cart)=  0.00307421 RMS(Int)=  0.00005455
 Iteration  3 RMS(Cart)=  0.00000527 RMS(Int)=  0.00005451
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005451
 ITry= 1 IFail=0 DXMaxC= 3.30D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91539   0.00007   0.00000   0.00795   0.00795   2.92334
    R2        2.92096   0.00007   0.00000   0.00843   0.00845   2.92941
    R3        2.04857   0.00001   0.00000   0.00087   0.00087   2.04944
    R4        2.04853  -0.00002   0.00000  -0.00190  -0.00190   2.04663
    R5        2.80274   0.00010   0.00000   0.01133   0.01131   2.81405
    R6        2.04528  -0.00004   0.00000  -0.00442  -0.00442   2.04086
    R7        2.04642  -0.00002   0.00000  -0.00178  -0.00178   2.04464
    R8        2.88737   0.00011   0.00000   0.01253   0.01253   2.89991
    R9        2.04926   0.00011   0.00000   0.01217   0.01217   2.06142
   R10        2.05314   0.00013   0.00000   0.01507   0.01507   2.06821
   R11        2.78708  -0.00014   0.00000  -0.01607  -0.01607   2.77101
   R12        2.84752   0.00010   0.00000   0.01195   0.01195   2.85946
   R13        2.05863   0.00004   0.00000   0.00438   0.00438   2.06300
   R14        1.91487   0.00002   0.00000   0.00270   0.00270   1.91756
   R15        3.85396   0.00029   0.00000   0.03321   0.03321   3.88717
   R16        2.28640  -0.00007   0.00000  -0.00748  -0.00748   2.27891
   R17        2.48446   0.00007   0.00000   0.00838   0.00838   2.49284
   R18        1.81295  -0.00006   0.00000  -0.00669  -0.00669   1.80626
   R19        2.86939   0.00005   0.00000   0.00527   0.00530   2.87469
   R20        2.82936   0.00018   0.00000   0.02105   0.02102   2.85037
   R21        2.05020   0.00020   0.00000   0.02239   0.02239   2.07260
   R22        2.04546  -0.00001   0.00000  -0.00083  -0.00083   2.04463
   R23        2.87931   0.00010   0.00000   0.01128   0.01131   2.89062
   R24        2.05400  -0.00003   0.00000  -0.00360  -0.00360   2.05039
   R25        2.04878   0.00000   0.00000  -0.00029  -0.00029   2.04849
   R26        2.91537  -0.00021   0.00000  -0.02459  -0.02458   2.89079
   R27        2.04701   0.00003   0.00000   0.00346   0.00346   2.05046
   R28        2.05356   0.00001   0.00000   0.00158   0.00158   2.05515
   R29        2.83957   0.00001   0.00000   0.00090   0.00091   2.84048
   R30        2.80444   0.00022   0.00000   0.02497   0.02490   2.82934
   R31        2.05259   0.00023   0.00000   0.02613   0.02613   2.07872
   R32        2.30510  -0.00019   0.00000  -0.02144  -0.02141   2.28369
   R33        2.46213   0.00009   0.00000   0.01052   0.01052   2.47265
   R34        1.90711  -0.00002   0.00000  -0.00256  -0.00256   1.90455
   R35        3.92199   0.00020   0.00000   0.02272   0.02270   3.94469
   R36        3.79830  -0.00010   0.00000  -0.01185  -0.01182   3.78648
   R37        1.81579  -0.00017   0.00000  -0.01967  -0.01967   1.79612
   R38        4.28136  -0.00001   0.00000  -0.00062  -0.00062   4.28074
    A1        1.84121   0.00003   0.00000   0.00328   0.00329   1.84450
    A2        1.92742  -0.00001   0.00000  -0.00078  -0.00079   1.92663
    A3        1.94176  -0.00001   0.00000  -0.00058  -0.00057   1.94119
    A4        1.94499   0.00001   0.00000   0.00143   0.00142   1.94642
    A5        1.92993  -0.00003   0.00000  -0.00350  -0.00350   1.92643
    A6        1.87944   0.00000   0.00000   0.00014   0.00014   1.87959
    A7        1.83784  -0.00001   0.00000  -0.00094  -0.00097   1.83687
    A8        1.98561   0.00001   0.00000   0.00147   0.00147   1.98708
    A9        1.94942  -0.00002   0.00000  -0.00283  -0.00283   1.94658
   A10        1.91321   0.00006   0.00000   0.00698   0.00698   1.92019
   A11        1.87541  -0.00003   0.00000  -0.00342  -0.00342   1.87200
   A12        1.89847  -0.00001   0.00000  -0.00126  -0.00125   1.89722
   A13        1.79011  -0.00008   0.00000  -0.00930  -0.00930   1.78081
   A14        1.95937   0.00004   0.00000   0.00515   0.00514   1.96452
   A15        1.93366  -0.00004   0.00000  -0.00439  -0.00435   1.92930
   A16        1.95961   0.00002   0.00000   0.00208   0.00209   1.96170
   A17        1.92946   0.00007   0.00000   0.00756   0.00752   1.93697
   A18        1.89105  -0.00001   0.00000  -0.00120  -0.00121   1.88983
   A19        1.82671   0.00010   0.00000   0.01100   0.01104   1.83775
   A20        2.11167   0.00007   0.00000   0.00835   0.00838   2.12006
   A21        1.91046  -0.00005   0.00000  -0.00569  -0.00575   1.90472
   A22        1.90266  -0.00022   0.00000  -0.02509  -0.02509   1.87757
   A23        1.86130  -0.00001   0.00000  -0.00167  -0.00161   1.85969
   A24        1.83850   0.00010   0.00000   0.01133   0.01126   1.84975
   A25        1.79351   0.00000   0.00000   0.00030   0.00027   1.79378
   A26        1.85669   0.00007   0.00000   0.00814   0.00817   1.86486
   A27        2.18069  -0.00014   0.00000  -0.01593  -0.01590   2.16479
   A28        1.85797  -0.00010   0.00000  -0.01171  -0.01172   1.84625
   A29        1.90584   0.00004   0.00000   0.00431   0.00426   1.91010
   A30        1.84815   0.00012   0.00000   0.01367   0.01373   1.86187
   A31        2.10497  -0.00014   0.00000  -0.01610  -0.01611   2.08886
   A32        2.07958   0.00029   0.00000   0.03364   0.03362   2.11320
   A33        2.09756  -0.00015   0.00000  -0.01709  -0.01711   2.08045
   A34        1.97809   0.00011   0.00000   0.01262   0.01262   1.99071
   A35        1.83143  -0.00005   0.00000  -0.00601  -0.00604   1.82539
   A36        1.93201  -0.00012   0.00000  -0.01352  -0.01346   1.91855
   A37        1.99059   0.00005   0.00000   0.00601   0.00603   1.99662
   A38        1.90012   0.00016   0.00000   0.01840   0.01837   1.91849
   A39        1.91158   0.00001   0.00000   0.00153   0.00156   1.91314
   A40        1.89581  -0.00005   0.00000  -0.00517  -0.00524   1.89057
   A41        1.78962   0.00004   0.00000   0.00457   0.00457   1.79419
   A42        1.92881   0.00002   0.00000   0.00242   0.00243   1.93123
   A43        1.95945  -0.00004   0.00000  -0.00512  -0.00514   1.95432
   A44        1.92812  -0.00001   0.00000  -0.00127  -0.00130   1.92681
   A45        1.96347   0.00002   0.00000   0.00216   0.00219   1.96566
   A46        1.89342  -0.00002   0.00000  -0.00239  -0.00239   1.89103
   A47        1.78745   0.00001   0.00000   0.00142   0.00140   1.78884
   A48        1.97871   0.00000   0.00000   0.00029   0.00030   1.97901
   A49        1.92558   0.00006   0.00000   0.00733   0.00733   1.93292
   A50        1.94802  -0.00003   0.00000  -0.00398  -0.00398   1.94404
   A51        1.93179  -0.00007   0.00000  -0.00796  -0.00795   1.92383
   A52        1.89139   0.00002   0.00000   0.00256   0.00251   1.89390
   A53        1.97987  -0.00008   0.00000  -0.00894  -0.00880   1.97107
   A54        1.85785   0.00006   0.00000   0.00643   0.00633   1.86418
   A55        1.92206  -0.00007   0.00000  -0.00785  -0.00786   1.91420
   A56        1.90674   0.00002   0.00000   0.00187   0.00182   1.90856
   A57        1.88403   0.00006   0.00000   0.00689   0.00678   1.89081
   A58        1.91280   0.00002   0.00000   0.00180   0.00190   1.91469
   A59        2.12357   0.00005   0.00000   0.00591   0.00583   2.12939
   A60        2.08657   0.00032   0.00000   0.03682   0.03686   2.12343
   A61        2.07301  -0.00037   0.00000  -0.04274  -0.04270   2.03031
   A62        1.87547  -0.00007   0.00000  -0.00761  -0.00747   1.86800
   A63        1.89741  -0.00002   0.00000  -0.00252  -0.00254   1.89487
   A64        1.99951   0.00029   0.00000   0.03284   0.03282   2.03233
   A65        1.87105   0.00003   0.00000   0.00401   0.00390   1.87495
   A66        1.94114  -0.00015   0.00000  -0.01765  -0.01770   1.92344
   A67        1.87499  -0.00009   0.00000  -0.01020  -0.01025   1.86474
   A68        2.03502   0.00006   0.00000   0.00641   0.00628   2.04130
   A69        1.98905   0.00031   0.00000   0.03594   0.03594   2.02498
   A70        1.65991   0.00040   0.00000   0.04596   0.04589   1.70580
   A71        1.65048  -0.00039   0.00000  -0.04494  -0.04509   1.60539
   A72        1.41654   0.00004   0.00000   0.00404   0.00404   1.42058
   A73        2.80725   0.00007   0.00000   0.00784   0.00791   2.81516
   A74        1.60580  -0.00006   0.00000  -0.00668  -0.00654   1.59926
   A75        3.07645   0.00044   0.00000   0.05000   0.04993   3.12638
   A76        2.96372   0.00007   0.00000   0.00801   0.00802   2.97174
    D1       -0.25570   0.00007   0.00000   0.00773   0.00772  -0.24799
    D2       -2.35106  -0.00001   0.00000  -0.00109  -0.00109  -2.35215
    D3        1.77458   0.00001   0.00000   0.00170   0.00170   1.77627
    D4       -2.35942   0.00004   0.00000   0.00449   0.00448  -2.35494
    D5        1.82840  -0.00004   0.00000  -0.00433  -0.00433   1.82408
    D6       -0.32914  -0.00001   0.00000  -0.00154  -0.00154  -0.33068
    D7        1.83773   0.00005   0.00000   0.00520   0.00520   1.84292
    D8       -0.25763  -0.00003   0.00000  -0.00362  -0.00361  -0.26124
    D9       -2.41518  -0.00001   0.00000  -0.00083  -0.00082  -2.41600
   D10       -0.20847   0.00000   0.00000  -0.00056  -0.00056  -0.20903
   D11       -2.31554   0.00000   0.00000   0.00004   0.00005  -2.31549
   D12        1.85083   0.00001   0.00000   0.00113   0.00115   1.85198
   D13        1.88370   0.00001   0.00000   0.00129   0.00128   1.88498
   D14       -0.22337   0.00002   0.00000   0.00188   0.00189  -0.22148
   D15       -2.34018   0.00003   0.00000   0.00297   0.00299  -2.33720
   D16       -2.30968   0.00000   0.00000   0.00008   0.00007  -2.30962
   D17        1.86644   0.00001   0.00000   0.00067   0.00067   1.86711
   D18       -0.25038   0.00002   0.00000   0.00176   0.00177  -0.24861
   D19        0.63648  -0.00007   0.00000  -0.00754  -0.00757   0.62892
   D20       -1.31253   0.00002   0.00000   0.00232   0.00232  -1.31021
   D21        2.81322  -0.00011   0.00000  -0.01315  -0.01313   2.80009
   D22        2.77902  -0.00002   0.00000  -0.00247  -0.00249   2.77653
   D23        0.83001   0.00006   0.00000   0.00739   0.00739   0.83740
   D24       -1.32742  -0.00007   0.00000  -0.00808  -0.00806  -1.33548
   D25       -1.44380  -0.00002   0.00000  -0.00212  -0.00214  -1.44594
   D26        2.89037   0.00007   0.00000   0.00774   0.00774   2.89811
   D27        0.73294  -0.00007   0.00000  -0.00772  -0.00771   0.72523
   D28        0.60905   0.00001   0.00000   0.00104   0.00105   0.61010
   D29        2.76222  -0.00015   0.00000  -0.01748  -0.01746   2.74476
   D30       -1.38034   0.00000   0.00000  -0.00006  -0.00006  -1.38040
   D31        2.71595   0.00002   0.00000   0.00256   0.00256   2.71852
   D32       -1.41407  -0.00014   0.00000  -0.01596  -0.01594  -1.43001
   D33        0.72656   0.00001   0.00000   0.00147   0.00145   0.72802
   D34       -1.45323   0.00007   0.00000   0.00778   0.00780  -1.44543
   D35        0.69994  -0.00009   0.00000  -0.01074  -0.01071   0.68924
   D36        2.84057   0.00006   0.00000   0.00668   0.00669   2.84726
   D37       -0.78446   0.00002   0.00000   0.00219   0.00220  -0.78227
   D38        1.16361   0.00006   0.00000   0.00707   0.00709   1.17070
   D39       -3.13165   0.00017   0.00000   0.01901   0.01902  -3.11264
   D40       -3.06693   0.00000   0.00000   0.00049   0.00053  -3.06640
   D41       -1.11886   0.00005   0.00000   0.00537   0.00542  -1.11344
   D42        0.86906   0.00015   0.00000   0.01731   0.01735   0.88641
   D43        1.23934   0.00000   0.00000   0.00009   0.00006   1.23940
   D44       -3.09577   0.00004   0.00000   0.00497   0.00495  -3.09082
   D45       -1.10785   0.00015   0.00000   0.01691   0.01688  -1.09097
   D46       -2.54835   0.00016   0.00000   0.01867   0.01873  -2.52963
   D47        0.64306   0.00008   0.00000   0.00868   0.00873   0.65179
   D48       -0.43152   0.00015   0.00000   0.01757   0.01758  -0.41394
   D49        2.75989   0.00007   0.00000   0.00757   0.00759   2.76747
   D50        1.56027   0.00009   0.00000   0.00990   0.00983   1.57011
   D51       -1.53150   0.00000   0.00000  -0.00009  -0.00016  -1.53166
   D52        1.87457   0.00034   0.00000   0.03885   0.03869   1.91326
   D53       -0.97807   0.00025   0.00000   0.02923   0.02935  -0.94872
   D54       -2.28086   0.00026   0.00000   0.03031   0.03016  -2.25070
   D55        1.14968   0.00018   0.00000   0.02069   0.02082   1.17050
   D56       -0.28657   0.00022   0.00000   0.02575   0.02564  -0.26093
   D57       -3.13921   0.00014   0.00000   0.01612   0.01630  -3.12291
   D58       -0.06376   0.00005   0.00000   0.00590   0.00589  -0.05786
   D59        3.12744  -0.00004   0.00000  -0.00408  -0.00407   3.12336
   D60        0.65172  -0.00002   0.00000  -0.00174  -0.00175   0.64997
   D61       -1.40357  -0.00003   0.00000  -0.00381  -0.00382  -1.40739
   D62        2.76313   0.00001   0.00000   0.00105   0.00104   2.76417
   D63       -1.39545  -0.00012   0.00000  -0.01334  -0.01335  -1.40880
   D64        2.83244  -0.00013   0.00000  -0.01542  -0.01542   2.81702
   D65        0.71596  -0.00009   0.00000  -0.01055  -0.01056   0.70540
   D66        2.74362   0.00000   0.00000  -0.00047  -0.00049   2.74314
   D67        0.68833  -0.00002   0.00000  -0.00254  -0.00256   0.68577
   D68       -1.42815   0.00002   0.00000   0.00232   0.00231  -1.42585
   D69       -0.35800   0.00003   0.00000   0.00355   0.00354  -0.35446
   D70        1.66158   0.00003   0.00000   0.00295   0.00291   1.66449
   D71       -2.52427   0.00008   0.00000   0.00963   0.00973  -2.51453
   D72        1.71082  -0.00006   0.00000  -0.00640  -0.00647   1.70435
   D73       -2.55278  -0.00006   0.00000  -0.00700  -0.00710  -2.55988
   D74       -0.45545   0.00000   0.00000  -0.00032  -0.00028  -0.45572
   D75       -2.50177  -0.00001   0.00000  -0.00090  -0.00091  -2.50269
   D76       -0.48219  -0.00001   0.00000  -0.00150  -0.00154  -0.48373
   D77        1.61515   0.00005   0.00000   0.00519   0.00528   1.62043
   D78       -0.68331  -0.00005   0.00000  -0.00542  -0.00543  -0.68873
   D79       -2.78464  -0.00001   0.00000  -0.00168  -0.00167  -2.78631
   D80        1.37363  -0.00009   0.00000  -0.01060  -0.01061   1.36302
   D81        1.37248  -0.00001   0.00000  -0.00072  -0.00073   1.37175
   D82       -0.72885   0.00003   0.00000   0.00302   0.00303  -0.72582
   D83       -2.85377  -0.00005   0.00000  -0.00590  -0.00591  -2.85968
   D84       -2.79195  -0.00003   0.00000  -0.00321  -0.00322  -2.79517
   D85        1.38991   0.00000   0.00000   0.00054   0.00054   1.39044
   D86       -0.73501  -0.00007   0.00000  -0.00839  -0.00840  -0.74341
   D87        2.57227   0.00004   0.00000   0.00490   0.00484   2.57712
   D88        0.47485   0.00003   0.00000   0.00356   0.00359   0.47844
   D89       -1.59729   0.00002   0.00000   0.00191   0.00192  -1.59537
   D90       -1.58844   0.00004   0.00000   0.00410   0.00403  -1.58440
   D91        2.59733   0.00002   0.00000   0.00276   0.00278   2.60011
   D92        0.52519   0.00001   0.00000   0.00110   0.00111   0.52629
   D93        0.51975  -0.00001   0.00000  -0.00080  -0.00084   0.51890
   D94       -1.57767  -0.00002   0.00000  -0.00214  -0.00210  -1.57977
   D95        2.63337  -0.00003   0.00000  -0.00380  -0.00377   2.62960
   D96       -2.01290  -0.00023   0.00000  -0.02605  -0.02614  -2.03904
   D97        1.11893  -0.00024   0.00000  -0.02772  -0.02773   1.09120
   D98        0.05654  -0.00019   0.00000  -0.02234  -0.02251   0.03403
   D99       -3.09481  -0.00021   0.00000  -0.02400  -0.02410  -3.11891
   D100       2.13542  -0.00013   0.00000  -0.01512  -0.01522   2.12020
   D101      -1.01593  -0.00015   0.00000  -0.01679  -0.01681  -1.03274
   D102      -0.07584  -0.00004   0.00000  -0.00476  -0.00480  -0.08064
   D103      -2.11278   0.00000   0.00000  -0.00002  -0.00005  -2.11283
   D104       2.12547   0.00017   0.00000   0.01954   0.01949   2.14496
   D105      -2.21989   0.00001   0.00000   0.00105   0.00093  -2.21896
   D106       2.02636   0.00005   0.00000   0.00579   0.00568   2.03204
   D107      -0.01858   0.00022   0.00000   0.02535   0.02522   0.00664
   D108       2.00236  -0.00008   0.00000  -0.00946  -0.00951   1.99285
   D109      -0.03458  -0.00004   0.00000  -0.00472  -0.00475  -0.03934
   D110      -2.07952   0.00013   0.00000   0.01484   0.01478  -2.06473
   D111      -0.06649   0.00006   0.00000   0.00690   0.00694  -0.05955
   D112       3.08479   0.00007   0.00000   0.00812   0.00803   3.09282
   D113       0.04479  -0.00024   0.00000  -0.02803  -0.02807   0.01672
   D114      -3.10628  -0.00026   0.00000  -0.02938  -0.02933  -3.13561
   D115      -1.19597  -0.00008   0.00000  -0.00965  -0.00975  -1.20572
   D116       2.12349  -0.00015   0.00000  -0.01766  -0.01777   2.10572
   D117       0.89927   0.00001   0.00000   0.00108   0.00106   0.90033
   D118       2.95630  -0.00009   0.00000  -0.01018  -0.01008   2.94622
   D119      -0.00742  -0.00016   0.00000  -0.01820  -0.01810  -0.02552
   D120      -1.23164   0.00000   0.00000   0.00054   0.00073  -1.23091
   D121       0.91377   0.00001   0.00000   0.00078   0.00066   0.91443
   D122      -2.04995  -0.00006   0.00000  -0.00723  -0.00736  -2.05731
   D123       3.00901   0.00010   0.00000   0.01150   0.01147   3.02049
   D124       0.04021   0.00006   0.00000   0.00691   0.00703   0.04724
   D125       2.86784   0.00014   0.00000   0.01652   0.01670   2.88454
         Item               Value     Threshold  Converged?
 Maximum Force            0.000436     0.000450     YES
 RMS     Force            0.000115     0.000300     YES
 Maximum Displacement     0.330379     0.001800     NO 
 RMS     Displacement     0.083376     0.001200     NO 
 Predicted change in Energy=-2.980132D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Mar 27 13:24:12 2022, MaxMem=  1073741824 cpu:        29.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.697697    1.802334   -0.717777
      2          6           0       -2.257718    1.573658   -1.234761
      3          6           0       -3.869741    0.837742    0.483477
      4          1           0       -4.417968    1.594275   -1.501420
      5          1           0       -3.842443    2.828001   -0.401541
      6          6           0       -2.635840   -0.064566    0.348492
      7          1           0       -4.803145    0.275018    0.437970
      8          1           0       -3.848641    1.391890    1.427033
      9          7           0       -1.571692    0.808440   -0.157118
     10          1           0       -1.717915    2.485925   -1.441490
     11          1           0       -2.248126    0.955964   -2.123037
     12          1           0       -1.375116    1.465514    0.590739
     13          6           0       -2.079439   -0.824362    1.532885
     14          1           0       -2.821037   -0.810331   -0.426965
     15          8           0       -0.888452   -0.984893    1.633355
     16          8           0       -2.878977   -1.354844    2.438144
     17          1           0       -3.805785   -1.169064    2.296277
     18          6           0        1.747755    2.286870    0.003674
     19          6           0        3.208962    2.545257    0.338671
     20          6           0        3.836044    1.155622    0.214114
     21          1           0        3.309159    2.915789    1.353531
     22          1           0        3.657823    3.267116   -0.334029
     23          6           0        2.762014    0.252151    0.822645
     24          1           0        4.779225    1.059795    0.741916
     25          1           0        3.996917    0.897722   -0.830081
     26          6           0        2.713209   -1.109331    0.187548
     27          7           0        1.449099    0.942242    0.618417
     28          1           0        1.616693    2.237863   -1.084135
     29          1           0        1.061837    3.025999    0.395939
     30          1           0        2.950914    0.125381    1.898877
     31          1           0        1.040453    1.088828    1.527961
     32          8           0        1.740597   -1.501428   -0.413038
     33          8           0        3.729898   -1.930980    0.245200
     34          1           0        4.490605   -1.620252    0.722859
     35         29           0        0.141762   -0.293998   -0.439877
     36         17           0       -0.802089   -1.474343   -2.127295
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546966   0.000000
     3  C    1.550176   2.468305   0.000000
     4  H    1.084516   2.176744   2.193789   0.000000
     5  H    1.083028   2.186089   2.178333   1.750155   0.000000
     6  C    2.397871   2.309426   1.534565   3.057762   3.222636
     7  H    2.211439   3.311147   1.090859   2.376980   2.854024
     8  H    2.188939   3.106320   1.094451   2.990138   2.325110
     9  N    2.412895   1.489129   2.385843   3.244376   3.048718
    10  H    2.215986   1.079979   3.324508   2.844103   2.390006
    11  H    2.189144   1.081975   3.072055   2.345648   3.001652
    12  H    2.687014   2.030550   2.574637   3.694950   2.988092
    13  C    3.818870   3.666354   2.658764   4.530511   4.493323
    14  H    2.771123   2.579393   2.155186   3.080060   3.779071
    15  O    4.603076   4.080093   3.678627   5.379257   5.234981
    16  O    4.538493   4.738389   3.099964   5.156158   5.146677
    17  H    4.233841   4.731519   2.705107   4.736381   4.822457
    18  C    5.514364   4.252788   5.821206   6.384445   5.630927
    19  C    7.026375   5.770986   7.283173   7.903187   7.095785
    20  C    7.618655   6.277573   7.717041   8.441812   7.882578
    21  H    7.390949   6.284162   7.524086   8.343000   7.364333
    22  H    7.509762   6.218741   7.952005   8.329442   7.513412
    23  C    6.819372   5.583637   6.666192   7.665163   7.193920
    24  H    8.633671   7.327338   8.655675   9.481909   8.875089
    25  H    7.748421   6.304056   7.975797   8.470312   8.084874
    26  C    7.099093   5.825076   6.871237   7.811260   7.669823
    27  N    5.386528   4.192070   5.321578   6.272267   5.709362
    28  H    5.344777   3.933816   5.875261   6.083212   5.533205
    29  H    5.038936   3.973401   5.395979   5.973112   4.972639
    30  H    7.339147   6.248763   7.002296   8.247430   7.664580
    31  H    5.291738   4.329622   5.026330   6.263145   5.530856
    32  O    6.370459   5.110568   6.144212   6.978243   7.065014
    33  O    8.368639   7.093963   8.091792   9.047974   8.966968
    34  H    8.990985   7.718368   8.717478   9.728478   9.512671
    35  Cu   4.383296   3.142847   4.269142   5.048127   5.061842
    36  Cl   4.594333   3.493677   4.644605   4.783588   5.543658
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.195571   0.000000
     8  H    2.180687   1.771081   0.000000
     9  N    1.466353   3.328807   2.834509   0.000000
    10  H    3.248327   4.235460   3.737021   2.117770   0.000000
    11  H    2.701899   3.681109   3.918504   2.084266   1.756818
    12  H    1.997312   3.632080   2.612113   1.014731   2.299718
    13  C    1.513162   3.134653   2.837790   2.404155   4.464931
    14  H    1.091695   2.419679   3.056641   2.062546   3.620972
    15  O    2.356107   4.282656   3.801892   2.624624   4.710547
    16  O    2.467910   3.218629   3.083366   3.622731   5.581320
    17  H    2.526371   2.556052   2.704793   3.862750   5.629302
    18  C    4.986388   6.866619   5.843508   3.637354   3.760185
    19  C    6.401015   8.328127   7.233571   5.110479   5.238951
    20  C    6.587275   8.686838   7.783403   5.431570   5.946191
    21  H    6.725744   8.580292   7.318591   5.526816   5.767876
    22  H    7.153750   9.007586   7.935037   5.781368   5.543942
    23  C    5.427887   7.574967   6.735358   4.477767   5.494162
    24  H    7.510138   9.619256   8.661394   6.419158   7.000995
    25  H    6.805036   8.912733   8.178725   5.609836   5.962845
    26  C    5.452501   7.646876   7.130940   4.707124   5.934180
    27  N    4.215834   6.290334   5.377927   3.121624   4.081195
    28  H    5.043574   6.883595   6.073837   3.615026   3.362862
    29  H    4.819404   6.478246   5.276955   3.486964   3.375625
    30  H    5.801000   7.891899   6.932578   5.014743   6.207107
    31  H    4.029466   5.999834   4.899517   3.121123   4.286970
    32  O    4.668801   6.833779   6.557189   4.046263   5.377546
    33  O    6.634516   8.815691   8.358974   5.981065   7.213365
    34  H    7.303871   9.489310   8.894486   6.589715   7.751826
    35  Cu   2.896419   5.054355   4.717085   2.057000   3.491361
    36  Cl   3.388162   5.064514   5.489082   3.112071   4.122231
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.895922   0.000000
    13  C    4.069863   2.574344   0.000000
    14  H    2.514892   2.881992   2.095513   0.000000
    15  O    4.441409   2.707099   1.205950   2.830243   0.000000
    16  O    5.151911   3.691738   1.319153   2.916968   2.178701
    17  H    5.145132   3.969637   1.918817   2.917956   2.997368
    18  C    4.718186   3.282011   5.163882   5.536422   4.506649
    19  C    6.194003   4.716265   6.383390   6.943130   5.561202
    20  C    6.520679   5.233934   6.375926   6.970844   5.377444
    21  H    6.841846   4.962618   6.561852   7.391443   5.737034
    22  H    6.589553   5.425075   7.289838   7.655706   6.528307
    23  C    5.854391   4.317623   5.010289   5.819007   3.938709
    24  H    7.589625   6.169552   7.156603   7.913762   6.090811
    25  H    6.377750   5.585683   6.743241   7.040202   5.786155
    26  C    5.849709   4.848380   4.986042   5.576281   3.883015
    27  N    4.602742   2.872415   4.050646   4.732694   3.195011
    28  H    4.202310   3.514633   5.466938   5.423726   4.903739
    29  H    4.646088   2.900310   5.097602   5.520082   4.628399
    30  H    6.625381   4.713992   5.132292   6.292894   4.005489
    31  H    4.915505   2.618253   3.659788   4.726483   2.834096
    32  O    4.987262   4.417915   4.340243   4.613709   3.371414
    33  O    7.048388   6.141395   6.052366   6.680001   4.914388
    34  H    7.755418   6.629185   6.667463   7.445681   5.492444
    35  Cu   3.179151   2.541451   3.017750   3.007481   2.415982
    36  Cl   2.827973   4.044604   3.930779   2.721798   3.793351
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.955832   0.000000
    18  C    6.371451   6.931185   0.000000
    19  C    7.528717   8.175273   1.521221   0.000000
    20  C    7.506014   8.254521   2.384315   1.529651   0.000000
    21  H    7.596560   8.258161   2.157692   1.085022   2.161958
    22  H    8.472144   9.072136   2.173312   1.084012   2.188751
    23  C    6.083835   6.879493   2.416509   2.385860   1.529742
    24  H    8.207054   9.004791   3.352689   2.198848   1.085057
    25  H    7.939350   8.656090   2.771933   2.168232   1.087537
    26  C    6.033076   6.851832   3.535547   3.691154   2.528136
    27  N    5.226879   5.906491   1.508353   2.396880   2.430328
    28  H    6.747225   7.241381   1.096771   2.157357   2.789662
    29  H    6.236377   6.701013   1.081973   2.201031   3.350760
    30  H    6.038999   6.891045   3.116316   2.890784   2.164088
    31  H    4.707643   5.401334   2.063742   2.870196   3.089657
    32  O    5.430579   6.181683   3.811156   4.369992   3.441531
    33  O    6.987000   7.846908   4.666635   4.507417   3.088583
    34  H    7.571221   8.456318   4.827635   4.375120   2.897024
    35  Cu   4.305028   4.882153   3.071943   4.251497   4.022042
    36  Cl   5.017069   5.355687   5.018910   6.190856   5.823331
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.758651   0.000000
    23  C    2.770591   3.351176   0.000000
    24  H    2.445379   2.699531   2.174384   0.000000
    25  H    3.051846   2.444398   2.161771   1.763363   0.000000
    26  C    4.232760   4.507507   1.503118   3.046449   2.590702
    27  N    2.809823   3.345243   1.497224   3.334488   2.931127
    28  H    3.044050   2.405875   2.981715   3.837176   2.743354
    29  H    2.445319   2.707422   3.281297   4.219554   3.827190
    30  H    2.865680   3.918685   1.100013   2.356780   3.022887
    31  H    2.918088   3.881053   2.039919   3.820619   3.786498
    32  O    5.009287   5.140138   2.375973   4.138484   3.319764
    33  O    4.989647   5.230765   2.456889   3.208200   3.037941
    34  H    4.729612   5.069211   2.550271   2.695611   2.999257
    35  Cu   4.852983   5.005539   2.959385   4.973475   4.053971
    36  Cl   6.949228   6.751892   4.938194   6.767961   5.508168
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.447973   0.000000
    28  H    3.744761   2.146020   0.000000
    29  H    4.457736   2.131082   1.766251   0.000000
    30  H    2.123596   2.135951   3.891155   3.773728   0.000000
    31  H    3.070297   1.007844   2.911250   2.243783   2.171560
    32  O    1.208478   2.668406   3.801056   4.648952   3.075114
    33  O    1.308467   3.687375   4.859220   5.631421   2.751377
    34  H    1.925288   3.978447   5.139032   5.783682   2.607853
    35  Cu   2.769615   2.087440   3.000135   3.545068   3.679264
    36  Cl   4.224814   4.294958   4.551830   5.485800   5.731859
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.311662   0.000000
    33  O    4.242385   2.138951   0.000000
    34  H    4.459917   2.977738   0.950465   0.000000
    35  Cu   2.567536   2.003717   4.002969   4.692903   0.000000
    36  Cl   4.829669   3.066702   5.135772   6.013092   2.265270
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.34D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.699760    1.788672    0.654586
      2          6           0        2.264089    1.570173    1.187701
      3          6           0        3.863038    0.798878   -0.527233
      4          1           0        4.426364    1.597738    1.436741
      5          1           0        3.841217    2.807475    0.315499
      6          6           0        2.630933   -0.101093   -0.363344
      7          1           0        4.797203    0.237804   -0.477179
      8          1           0        3.834055    1.332842   -1.482150
      9          7           0        1.570149    0.781823    0.132022
     10          1           0        1.725240    2.486304    1.379274
     11          1           0        2.261993    0.971485    2.088944
     12          1           0        1.367164    1.422743   -0.628042
     13          6           0        2.065766   -0.886213   -1.526887
     14          1           0        2.822825   -0.830104    0.426287
     15          8           0        0.874145   -1.049552   -1.614488
     16          8           0        2.858526   -1.435332   -2.426979
     17          1           0        3.786285   -1.246027   -2.296435
     18          6           0       -1.751594    2.254525   -0.033839
     19          6           0       -3.215601    2.504866   -0.362664
     20          6           0       -3.840616    1.117817   -0.203655
     21          1           0       -3.324102    2.853692   -1.384339
     22          1           0       -3.659681    3.240586    0.298086
     23          6           0       -2.770741    0.202262   -0.801347
     24          1           0       -4.787868    1.010236   -0.721815
     25          1           0       -3.993032    0.882064    0.847024
     26          6           0       -2.715877   -1.145390   -0.137881
     27          7           0       -1.456781    0.897318   -0.622228
     28          1           0       -1.611898    2.228719    1.053694
     29          1           0       -1.069364    2.985561   -0.447135
     30          1           0       -2.968048    0.052541   -1.873113
     31          1           0       -1.055451    1.024790   -1.537889
     32          8           0       -1.738247   -1.524060    0.463175
     33          8           0       -3.732361   -1.968685   -0.170013
     34          1           0       -4.497058   -1.668629   -0.648123
     35         29           0       -0.140173   -0.315379    0.451697
     36         17           0        0.817891   -1.459044    2.156277
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5173517      0.2321824      0.2171122
 Leave Link  202 at Sun Mar 27 13:24:13 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2155.7780866525 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2572
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.23D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     179
 GePol: Fraction of low-weight points (<1% of avg)   =       6.96%
 GePol: Cavity surface area                          =    342.770 Ang**2
 GePol: Cavity volume                                =    371.594 Ang**3
 Leave Link  301 at Sun Mar 27 13:24:13 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.34D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  2.14D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   481   481   481   481   481 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Sun Mar 27 13:24:17 2022, MaxMem=  1073741824 cpu:        12.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Mar 27 13:24:17 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-3315.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999957   -0.007170   -0.005844   -0.000459 Ang=  -1.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84277371538    
 Leave Link  401 at Sun Mar 27 13:25:10 2022, MaxMem=  1073741824 cpu:       156.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19845552.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2555.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.85D-15 for   1767   1135.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2555.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.01D-12 for   2207   2149.
 E= -2902.29475043975    
 DIIS: error= 1.24D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.29475043975     IErMin= 1 ErrMin= 1.24D-02
 ErrMax= 1.24D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-01 BMatP= 2.84D-01
 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.85D-02 MaxDP=1.40D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.65D-02    CP:  1.57D+00
 E= -2899.64642614868     Delta-E=        2.648324291074 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 4.94D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2902.29475043975     IErMin= 1 ErrMin= 1.24D-02
 ErrMax= 4.94D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D+01 BMatP= 2.84D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.987D+00 0.132D-01
 Coeff:      0.987D+00 0.132D-01
 Gap=    -0.171 Goal=   None    Shift=    0.000
 Gap=     0.451 Goal=   None    Shift=    0.000
 RMSDP=1.39D-01 MaxDP=2.63D+01 DE= 2.65D+00 OVMax= 4.89D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.15D-03    CP:  1.03D+00 -1.25D-02
 E= -2902.31474237333     Delta-E=       -2.668316224654 Rises=F Damp=F
 DIIS: error= 1.80D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.31474237333     IErMin= 3 ErrMin= 1.80D-03
 ErrMax= 1.80D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-02 BMatP= 2.84D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.643D-02 0.223D-01 0.984D+00
 Coeff:     -0.643D-02 0.223D-01 0.984D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.15D-03 MaxDP=2.91D-01 DE=-2.67D+00 OVMax= 7.90D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.29D-03    CP:  1.02D+00  5.24D-03  8.93D-01
 E= -2902.31676786047     Delta-E=       -0.002025487138 Rises=F Damp=F
 DIIS: error= 2.82D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31676786047     IErMin= 4 ErrMin= 2.82D-04
 ErrMax= 2.82D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.10D-04 BMatP= 1.59D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.751D-02 0.436D-02 0.195D+00 0.808D+00
 Coeff:     -0.751D-02 0.436D-02 0.195D+00 0.808D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.04D-04 MaxDP=1.08D-01 DE=-2.03D-03 OVMax= 4.53D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.07D-04    CP:  1.01D+00  8.14D-03  8.56D-01  1.15D+00
 E= -2902.31689952099     Delta-E=       -0.000131660518 Rises=F Damp=F
 DIIS: error= 2.48D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31689952099     IErMin= 5 ErrMin= 2.48D-04
 ErrMax= 2.48D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.21D-04 BMatP= 9.10D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-02-0.300D-03 0.963D-02 0.421D+00 0.572D+00
 Coeff:     -0.271D-02-0.300D-03 0.963D-02 0.421D+00 0.572D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=9.92D-03 DE=-1.32D-04 OVMax= 2.42D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.69D-05    CP:  1.01D+00  8.15D-03  8.57D-01  1.16D+00  8.68D-01
 E= -2902.31699813934     Delta-E=       -0.000098618353 Rises=F Damp=F
 DIIS: error= 7.64D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31699813934     IErMin= 6 ErrMin= 7.64D-05
 ErrMax= 7.64D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.56D-05 BMatP= 5.21D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-02-0.415D-03 0.121D-01 0.571D-01 0.162D+00 0.770D+00
 Coeff:     -0.113D-02-0.415D-03 0.121D-01 0.571D-01 0.162D+00 0.770D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.75D-04 MaxDP=4.24D-02 DE=-9.86D-05 OVMax= 8.31D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.20D-05    CP:  1.01D+00  6.44D-03  8.73D-01  1.09D+00  7.24D-01
                    CP:  8.45D-01
 E= -2902.31700662295     Delta-E=       -0.000008483610 Rises=F Damp=F
 DIIS: error= 2.85D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31700662295     IErMin= 7 ErrMin= 2.85D-05
 ErrMax= 2.85D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.95D-06 BMatP= 3.56D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-03-0.182D-03 0.614D-02-0.503D-01-0.434D-01 0.254D+00
 Coeff-Com:  0.834D+00
 Coeff:     -0.202D-03-0.182D-03 0.614D-02-0.503D-01-0.434D-01 0.254D+00
 Coeff:      0.834D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.99D-05 MaxDP=1.11D-02 DE=-8.48D-06 OVMax= 7.66D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.35D-05    CP:  1.01D+00  5.96D-03  8.76D-01  1.06D+00  6.89D-01
                    CP:  8.80D-01  1.24D+00
 E= -2902.31700922949     Delta-E=       -0.000002606542 Rises=F Damp=F
 DIIS: error= 2.38D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31700922949     IErMin= 8 ErrMin= 2.38D-05
 ErrMax= 2.38D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-06 BMatP= 5.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.502D-04 0.137D-05 0.105D-02-0.213D-01-0.358D-01-0.494D-01
 Coeff-Com:  0.270D+00 0.835D+00
 Coeff:      0.502D-04 0.137D-05 0.105D-02-0.213D-01-0.358D-01-0.494D-01
 Coeff:      0.270D+00 0.835D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.70D-05 MaxDP=4.85D-03 DE=-2.61D-06 OVMax= 4.54D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  1.01D+00  5.80D-03  8.76D-01  1.05D+00  6.85D-01
                    CP:  8.79D-01  1.37D+00  1.48D+00
 E= -2902.31701014206     Delta-E=       -0.000000912568 Rises=F Damp=F
 DIIS: error= 1.95D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31701014206     IErMin= 9 ErrMin= 1.95D-05
 ErrMax= 1.95D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.02D-07 BMatP= 1.16D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.381D-04 0.192D-04-0.432D-03 0.318D-02-0.144D-02-0.598D-01
 Coeff-Com: -0.741D-01 0.219D+00 0.913D+00
 Coeff:      0.381D-04 0.192D-04-0.432D-03 0.318D-02-0.144D-02-0.598D-01
 Coeff:     -0.741D-01 0.219D+00 0.913D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.51D-05 MaxDP=2.85D-03 DE=-9.13D-07 OVMax= 3.72D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.78D-06    CP:  1.01D+00  5.77D-03  8.76D-01  1.05D+00  6.85D-01
                    CP:  8.77D-01  1.43D+00  1.86D+00  1.47D+00
 E= -2902.31701070968     Delta-E=       -0.000000567621 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31701070968     IErMin=10 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-07 BMatP= 4.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-04-0.259D-05 0.103D-02 0.475D-02 0.987D-02 0.244D-01
 Coeff-Com: -0.972D-01-0.379D+00-0.126D+00 0.156D+01
 Coeff:     -0.221D-04-0.259D-05 0.103D-02 0.475D-02 0.987D-02 0.244D-01
 Coeff:     -0.972D-01-0.379D+00-0.126D+00 0.156D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.33D-05 MaxDP=4.82D-03 DE=-5.68D-07 OVMax= 6.07D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.57D-06    CP:  1.01D+00  5.69D-03  8.75D-01  1.04D+00  6.84D-01
                    CP:  8.69D-01  1.51D+00  2.37D+00  2.35D+00  1.95D+00
 E= -2902.31701141729     Delta-E=       -0.000000707606 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31701141729     IErMin=11 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-07 BMatP= 2.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-04-0.131D-04-0.344D-03-0.155D-02 0.210D-02 0.468D-01
 Coeff-Com:  0.605D-01-0.125D+00-0.681D+00-0.390D-01 0.174D+01
 Coeff:     -0.281D-04-0.131D-04-0.344D-03-0.155D-02 0.210D-02 0.468D-01
 Coeff:      0.605D-01-0.125D+00-0.681D+00-0.390D-01 0.174D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.53D-05 MaxDP=6.64D-03 DE=-7.08D-07 OVMax= 7.71D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.41D-06    CP:  1.01D+00  5.71D-03  8.74D-01  1.04D+00  6.90D-01
                    CP:  8.59D-01  1.52D+00  2.84D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00
 E= -2902.31701205118     Delta-E=       -0.000000633894 Rises=F Damp=F
 DIIS: error= 7.53D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31701205118     IErMin=12 ErrMin= 7.53D-06
 ErrMax= 7.53D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.56D-08 BMatP= 1.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.909D-05-0.350D-06-0.169D-02-0.299D-02-0.420D-02 0.569D-02
 Coeff-Com:  0.984D-01 0.224D+00-0.245D+00-0.110D+01 0.723D+00 0.130D+01
 Coeff:      0.909D-05-0.350D-06-0.169D-02-0.299D-02-0.420D-02 0.569D-02
 Coeff:      0.984D-01 0.224D+00-0.245D+00-0.110D+01 0.723D+00 0.130D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.17D-05 MaxDP=5.16D-03 DE=-6.34D-07 OVMax= 6.98D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.45D-06    CP:  1.01D+00  5.77D-03  8.73D-01  1.04D+00  6.98D-01
                    CP:  8.47D-01  1.51D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.76D+00
 E= -2902.31701236883     Delta-E=       -0.000000317652 Rises=F Damp=F
 DIIS: error= 3.03D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31701236883     IErMin=13 ErrMin= 3.03D-06
 ErrMax= 3.03D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-08 BMatP= 7.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-04 0.481D-05-0.900D-03-0.620D-03-0.142D-02-0.913D-02
 Coeff-Com:  0.231D-01 0.125D+00 0.968D-01-0.404D+00-0.329D+00 0.596D+00
 Coeff-Com:  0.905D+00
 Coeff:      0.165D-04 0.481D-05-0.900D-03-0.620D-03-0.142D-02-0.913D-02
 Coeff:      0.231D-01 0.125D+00 0.968D-01-0.404D+00-0.329D+00 0.596D+00
 Coeff:      0.905D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.08D-06 MaxDP=9.66D-04 DE=-3.18D-07 OVMax= 2.86D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.08D-06    CP:  1.01D+00  5.78D-03  8.72D-01  1.04D+00  7.00D-01
                    CP:  8.44D-01  1.52D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.36D+00
 E= -2902.31701242499     Delta-E=       -0.000000056153 Rises=F Damp=F
 DIIS: error= 1.28D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31701242499     IErMin=14 ErrMin= 1.28D-06
 ErrMax= 1.28D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.93D-09 BMatP= 2.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.732D-05 0.992D-06 0.312D-04 0.435D-03 0.766D-03-0.316D-02
 Coeff-Com: -0.161D-01-0.188D-01 0.753D-01 0.158D+00-0.278D+00-0.131D+00
 Coeff-Com:  0.256D+00 0.956D+00
 Coeff:      0.732D-05 0.992D-06 0.312D-04 0.435D-03 0.766D-03-0.316D-02
 Coeff:     -0.161D-01-0.188D-01 0.753D-01 0.158D+00-0.278D+00-0.131D+00
 Coeff:      0.256D+00 0.956D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.76D-06 MaxDP=1.05D-03 DE=-5.62D-08 OVMax= 9.05D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.01D-07    CP:  1.01D+00  5.79D-03  8.72D-01  1.04D+00  7.01D-01
                    CP:  8.44D-01  1.51D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.35D+00  1.53D+00
 E= -2902.31701243388     Delta-E=       -0.000000008890 Rises=F Damp=F
 DIIS: error= 8.90D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31701243388     IErMin=15 ErrMin= 8.90D-07
 ErrMax= 8.90D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-09 BMatP= 4.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-05-0.392D-06 0.294D-03 0.178D-03 0.441D-03 0.103D-02
 Coeff-Com: -0.118D-01-0.396D-01-0.110D-02 0.159D+00-0.829D-02-0.196D+00
 Coeff-Com: -0.148D+00 0.343D+00 0.901D+00
 Coeff:     -0.144D-05-0.392D-06 0.294D-03 0.178D-03 0.441D-03 0.103D-02
 Coeff:     -0.118D-01-0.396D-01-0.110D-02 0.159D+00-0.829D-02-0.196D+00
 Coeff:     -0.148D+00 0.343D+00 0.901D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=3.10D-04 DE=-8.89D-09 OVMax= 4.21D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.77D-07    CP:  1.01D+00  5.79D-03  8.72D-01  1.04D+00  7.02D-01
                    CP:  8.45D-01  1.51D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.33D+00  1.71D+00  1.43D+00
 E= -2902.31701243682     Delta-E=       -0.000000002946 Rises=F Damp=F
 DIIS: error= 7.48D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31701243682     IErMin=16 ErrMin= 7.48D-07
 ErrMax= 7.48D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.91D-10 BMatP= 1.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-05-0.391D-06 0.862D-04-0.545D-04-0.132D-03 0.567D-03
 Coeff-Com:  0.106D-02-0.274D-02-0.130D-01-0.570D-02 0.611D-01-0.139D-01
 Coeff-Com: -0.942D-01-0.161D+00 0.201D+00 0.103D+01
 Coeff:     -0.277D-05-0.391D-06 0.862D-04-0.545D-04-0.132D-03 0.567D-03
 Coeff:      0.106D-02-0.274D-02-0.130D-01-0.570D-02 0.611D-01-0.139D-01
 Coeff:     -0.942D-01-0.161D+00 0.201D+00 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.98D-07 MaxDP=5.14D-05 DE=-2.95D-09 OVMax= 2.67D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.52D-07    CP:  1.01D+00  5.79D-03  8.72D-01  1.04D+00  7.02D-01
                    CP:  8.45D-01  1.51D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.32D+00  1.76D+00  1.62D+00
                    CP:  1.46D+00
 E= -2902.31701243885     Delta-E=       -0.000000002032 Rises=F Damp=F
 DIIS: error= 6.55D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31701243885     IErMin=17 ErrMin= 6.55D-07
 ErrMax= 6.55D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.61D-10 BMatP= 9.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.494D-06 0.347D-08-0.219D-03-0.145D-03-0.370D-03-0.751D-03
 Coeff-Com:  0.955D-02 0.312D-01 0.186D-03-0.131D+00 0.160D-01 0.158D+00
 Coeff-Com:  0.107D+00-0.302D+00-0.710D+00 0.167D+00 0.166D+01
 Coeff:      0.494D-06 0.347D-08-0.219D-03-0.145D-03-0.370D-03-0.751D-03
 Coeff:      0.955D-02 0.312D-01 0.186D-03-0.131D+00 0.160D-01 0.158D+00
 Coeff:      0.107D+00-0.302D+00-0.710D+00 0.167D+00 0.166D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.75D-07 MaxDP=1.63D-04 DE=-2.03D-09 OVMax= 4.62D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.25D-07    CP:  1.01D+00  5.80D-03  8.72D-01  1.04D+00  7.02D-01
                    CP:  8.45D-01  1.50D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.33D+00  1.78D+00  1.83D+00
                    CP:  1.78D+00  2.37D+00
 E= -2902.31701244147     Delta-E=       -0.000000002616 Rises=F Damp=F
 DIIS: error= 4.41D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.31701244147     IErMin=18 ErrMin= 4.41D-07
 ErrMax= 4.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-10 BMatP= 6.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-05 0.366D-06-0.116D-03 0.767D-04 0.127D-03-0.586D-03
 Coeff-Com:  0.634D-03 0.808D-02 0.123D-01-0.189D-01-0.450D-01 0.355D-01
 Coeff-Com:  0.849D-01 0.724D-01-0.270D+00-0.738D+00 0.274D+00 0.158D+01
 Coeff:      0.205D-05 0.366D-06-0.116D-03 0.767D-04 0.127D-03-0.586D-03
 Coeff:      0.634D-03 0.808D-02 0.123D-01-0.189D-01-0.450D-01 0.355D-01
 Coeff:      0.849D-01 0.724D-01-0.270D+00-0.738D+00 0.274D+00 0.158D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=2.63D-04 DE=-2.62D-09 OVMax= 5.13D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.95D-07    CP:  1.01D+00  5.80D-03  8.72D-01  1.04D+00  7.02D-01
                    CP:  8.45D-01  1.50D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.33D+00  1.78D+00  1.99D+00
                    CP:  1.90D+00  3.00D+00  2.18D+00
 E= -2902.31701244323     Delta-E=       -0.000000001765 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.31701244323     IErMin=19 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-10 BMatP= 3.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.886D-07-0.441D-07 0.121D-03 0.235D-04 0.130D-03 0.331D-03
 Coeff-Com: -0.476D-02-0.154D-01-0.975D-03 0.641D-01-0.467D-02-0.776D-01
 Coeff-Com: -0.579D-01 0.149D+00 0.367D+00-0.373D-01-0.878D+00-0.305D-01
 Coeff-Com:  0.153D+01
 Coeff:     -0.886D-07-0.441D-07 0.121D-03 0.235D-04 0.130D-03 0.331D-03
 Coeff:     -0.476D-02-0.154D-01-0.975D-03 0.641D-01-0.467D-02-0.776D-01
 Coeff:     -0.579D-01 0.149D+00 0.367D+00-0.373D-01-0.878D+00-0.305D-01
 Coeff:      0.153D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.55D-07 MaxDP=5.93D-05 DE=-1.77D-09 OVMax= 3.30D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  1.01D+00  5.81D-03  8.72D-01  1.04D+00  7.02D-01
                    CP:  8.45D-01  1.50D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.34D+00  1.78D+00  2.05D+00
                    CP:  2.10D+00  3.00D+00  2.77D+00  1.90D+00
 E= -2902.31701244381     Delta-E=       -0.000000000573 Rises=F Damp=F
 DIIS: error= 7.01D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31701244381     IErMin=20 ErrMin= 7.01D-08
 ErrMax= 7.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-11 BMatP= 1.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.552D-06-0.962D-07 0.617D-04-0.270D-04-0.172D-04 0.281D-03
 Coeff-Com: -0.114D-02-0.575D-02-0.475D-02 0.198D-01 0.124D-01-0.265D-01
 Coeff-Com: -0.368D-01 0.106D-01 0.158D+00 0.207D+00-0.279D+00-0.473D+00
 Coeff-Com:  0.387D+00 0.103D+01
 Coeff:     -0.552D-06-0.962D-07 0.617D-04-0.270D-04-0.172D-04 0.281D-03
 Coeff:     -0.114D-02-0.575D-02-0.475D-02 0.198D-01 0.124D-01-0.265D-01
 Coeff:     -0.368D-01 0.106D-01 0.158D+00 0.207D+00-0.279D+00-0.473D+00
 Coeff:      0.387D+00 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.94D-07 MaxDP=3.09D-05 DE=-5.73D-10 OVMax= 1.11D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.31701244381     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 3.66D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31701244381     IErMin=20 ErrMin= 3.66D-08
 ErrMax= 3.66D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.33D-12 BMatP= 2.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-06-0.267D-04-0.147D-05-0.232D-04-0.289D-04 0.118D-02
 Coeff-Com:  0.338D-02-0.526D-03-0.144D-01 0.306D-02 0.175D-01 0.954D-02
 Coeff-Com: -0.420D-01-0.804D-01 0.507D-01 0.214D+00-0.866D-01-0.369D+00
 Coeff-Com:  0.185D+00 0.111D+01
 Coeff:     -0.101D-06-0.267D-04-0.147D-05-0.232D-04-0.289D-04 0.118D-02
 Coeff:      0.338D-02-0.526D-03-0.144D-01 0.306D-02 0.175D-01 0.954D-02
 Coeff:     -0.420D-01-0.804D-01 0.507D-01 0.214D+00-0.866D-01-0.369D+00
 Coeff:      0.185D+00 0.111D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=2.90D-05 DE=-4.55D-12 OVMax= 3.80D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.00D+00
 E= -2902.31701244365     Delta-E=        0.000000000163 Rises=F Damp=F
 DIIS: error= 1.36D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.31701244381     IErMin=20 ErrMin= 1.36D-08
 ErrMax= 1.36D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-12 BMatP= 6.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-04 0.562D-05 0.313D-05-0.358D-04 0.456D-03 0.162D-02
 Coeff-Com:  0.656D-03-0.654D-02-0.127D-02 0.850D-02 0.802D-02-0.108D-01
 Coeff-Com: -0.455D-01-0.253D-01 0.962D-01 0.667D-01-0.152D+00-0.157D+00
 Coeff-Com:  0.247D+00 0.969D+00
 Coeff:     -0.174D-04 0.562D-05 0.313D-05-0.358D-04 0.456D-03 0.162D-02
 Coeff:      0.656D-03-0.654D-02-0.127D-02 0.850D-02 0.802D-02-0.108D-01
 Coeff:     -0.455D-01-0.253D-01 0.962D-01 0.667D-01-0.152D+00-0.157D+00
 Coeff:      0.247D+00 0.969D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.48D-08 MaxDP=1.15D-05 DE= 1.63D-10 OVMax= 9.36D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.47D-08    CP:  1.00D+00  1.23D+00
 E= -2902.31701244374     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 6.44D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.31701244381     IErMin=20 ErrMin= 6.44D-09
 ErrMax= 6.44D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.63D-13 BMatP= 1.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D-06 0.396D-05-0.274D-05-0.104D-03-0.211D-03 0.308D-03
 Coeff-Com:  0.991D-03-0.109D-02-0.107D-02 0.657D-03 0.636D-02 0.336D-02
 Coeff-Com: -0.228D-01-0.191D-01 0.473D-01 0.425D-01-0.101D+00-0.213D+00
 Coeff-Com:  0.282D+00 0.974D+00
 Coeff:      0.521D-06 0.396D-05-0.274D-05-0.104D-03-0.211D-03 0.308D-03
 Coeff:      0.991D-03-0.109D-02-0.107D-02 0.657D-03 0.636D-02 0.336D-02
 Coeff:     -0.228D-01-0.191D-01 0.473D-01 0.425D-01-0.101D+00-0.213D+00
 Coeff:      0.282D+00 0.974D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=3.86D-06 DE=-8.64D-11 OVMax= 4.24D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.45D-09    CP:  1.00D+00  1.29D+00  1.35D+00
 E= -2902.31701244364     Delta-E=        0.000000000092 Rises=F Damp=F
 DIIS: error= 4.12D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2902.31701244381     IErMin=20 ErrMin= 4.12D-09
 ErrMax= 4.12D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.62D-14 BMatP= 3.63D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.936D-06-0.738D-05-0.273D-04-0.127D-04 0.492D-04 0.163D-03
 Coeff-Com: -0.147D-03-0.310D-03 0.154D-03 0.134D-02 0.220D-02-0.341D-02
 Coeff-Com: -0.784D-02 0.454D-02 0.189D-01 0.914D-03-0.717D-01-0.123D+00
 Coeff-Com:  0.224D+00 0.954D+00
 Coeff:     -0.936D-06-0.738D-05-0.273D-04-0.127D-04 0.492D-04 0.163D-03
 Coeff:     -0.147D-03-0.310D-03 0.154D-03 0.134D-02 0.220D-02-0.341D-02
 Coeff:     -0.784D-02 0.454D-02 0.189D-01 0.914D-03-0.717D-01-0.123D+00
 Coeff:      0.224D+00 0.954D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.17D-08 MaxDP=1.86D-06 DE= 9.19D-11 OVMax= 1.57D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.18D-09    CP:  1.00D+00  1.32D+00  1.23D+00  1.79D+00
 E= -2902.31701244367     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 3.54D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2902.31701244381     IErMin=20 ErrMin= 3.54D-09
 ErrMax= 3.54D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-14 BMatP= 8.62D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-05 0.162D-04 0.298D-04-0.660D-04-0.171D-03 0.197D-03
 Coeff-Com:  0.199D-03-0.355D-04-0.117D-02-0.723D-03 0.398D-02 0.381D-02
 Coeff-Com: -0.884D-02-0.861D-02 0.221D-01 0.426D-01-0.797D-01-0.205D+00
 Coeff-Com:  0.110D+00 0.112D+01
 Coeff:      0.227D-05 0.162D-04 0.298D-04-0.660D-04-0.171D-03 0.197D-03
 Coeff:      0.199D-03-0.355D-04-0.117D-02-0.723D-03 0.398D-02 0.381D-02
 Coeff:     -0.884D-02-0.861D-02 0.221D-01 0.426D-01-0.797D-01-0.205D+00
 Coeff:      0.110D+00 0.112D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.41D-09 MaxDP=1.86D-06 DE=-2.91D-11 OVMax= 1.54D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.30D-09    CP:  1.00D+00  1.27D+00  1.32D+00  1.80D+00  9.14D-01
 E= -2902.31701244372     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 2.93D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2902.31701244381     IErMin=20 ErrMin= 2.93D-09
 ErrMax= 2.93D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-14 BMatP= 2.77D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.95D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.08D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.10D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.13D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.16D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.369D-04-0.763D-04-0.337D-03-0.238D-03 0.141D-02 0.138D-02
 Coeff-Com: -0.240D-02-0.369D-02 0.292D-02 0.161D-01 0.109D-01-0.576D-01
 Coeff-Com: -0.169D+00 0.948D-01 0.111D+01
 Coeff:      0.369D-04-0.763D-04-0.337D-03-0.238D-03 0.141D-02 0.138D-02
 Coeff:     -0.240D-02-0.369D-02 0.292D-02 0.161D-01 0.109D-01-0.576D-01
 Coeff:     -0.169D+00 0.948D-01 0.111D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.37D-09 MaxDP=5.27D-07 DE=-4.27D-11 OVMax= 1.17D-07

 Error on total polarization charges =  0.01526
 SCF Done:  E(UBHandHLYP) =  -2902.31701244     A.U. after   26 cycles
            NFock= 26  Conv=0.34D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892720833704D+03 PE=-1.117403201602D+04 EE= 3.223216083220D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Sun Mar 27 14:02:21 2022, MaxMem=  1073741824 cpu:      6710.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.12562314D+03


 **** Warning!!: The largest beta MO coefficient is  0.12683189D+03

 Leave Link  801 at Sun Mar 27 14:02:22 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Sun Mar 27 14:02:25 2022, MaxMem=  1073741824 cpu:         8.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Mar 27 14:02:25 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     240
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Mar 27 14:45:04 2022, MaxMem=  1073741824 cpu:      8623.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.54D+02 2.29D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.23D+01 6.08D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.18D-01 1.18D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.82D-03 4.16D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.60D-05 5.24D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 5.34D-07 4.32D-05.
    107 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.59D-09 3.63D-06.
     39 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 3.93D-11 4.29D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 2.83D-13 3.83D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 6.67D-15 4.38D-09.
      3 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 2.44D-15 5.17D-09.
      2 vectors produced by pass 11 Test12= 6.73D-14 1.00D-09 XBig12= 6.09D-16 1.43D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.59D-15
 Solved reduced A of dimension   805 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.95 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Mar 27 18:04:34 2022, MaxMem=  1073741824 cpu:     38435.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     240
 Leave Link  701 at Sun Mar 27 18:06:00 2022, MaxMem=  1073741824 cpu:       253.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Mar 27 18:06:00 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Mar 27 18:39:16 2022, MaxMem=  1073741824 cpu:      5991.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.22973221D+00 4.63636235D+00-3.30313327D+00
 Polarizability= 2.29839828D+02 1.79666575D+00 1.97879560D+02
                 7.61618981D+00-1.71351576D+00 1.90129953D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001004820   -0.001330407    0.000677011
      2        6          -0.002120392   -0.002243195    0.003717802
      3        6           0.000439692    0.000802622    0.001790267
      4        1           0.000158694   -0.000112824    0.000285940
      5        1          -0.000064081    0.000760826    0.000021083
      6        6          -0.005147249   -0.005436831    0.004071528
      7        1           0.004190875    0.002033176    0.000061394
      8        1           0.000301916   -0.003357526   -0.004294746
      9        7           0.001706219    0.007216738   -0.002796118
     10        1           0.001412226    0.001299752    0.000854158
     11        1           0.000022357   -0.000252609   -0.000078742
     12        1           0.001513972    0.000492503   -0.002418415
     13        6          -0.007505692   -0.000890191    0.001699802
     14        1          -0.000060892    0.000266300    0.002279160
     15        8           0.007849501   -0.002389838    0.001216880
     16        8           0.003215763    0.001826912   -0.003428802
     17        1          -0.003403050    0.001485773   -0.001873923
     18        6           0.001735110   -0.004855829   -0.004988259
     19        6           0.000038345   -0.001717996   -0.001770440
     20        6           0.001791820    0.004895289   -0.001484742
     21        1           0.000091091    0.000185787    0.001301585
     22        1           0.000459950   -0.000128979   -0.000131924
     23        6          -0.003232194   -0.001868021    0.010975586
     24        1          -0.000853914    0.000575752   -0.001084966
     25        1           0.000451242    0.001761327    0.000135477
     26        6           0.014160654   -0.003865990    0.005873230
     27        7           0.005731471    0.000229492   -0.006024439
     28        1          -0.000610925   -0.002149215    0.008140002
     29        1          -0.000125224   -0.000245782    0.000903144
     30        1          -0.002905014   -0.000029792   -0.008691261
     31        1          -0.000456435    0.000042279    0.001020530
     32        8          -0.019634066   -0.000764213   -0.008354516
     33        8          -0.005604492    0.000996195   -0.002466204
     34        1           0.007226347    0.006284774    0.006387539
     35       29          -0.002793246    0.002134954   -0.000275808
     36       17           0.001014802   -0.001651212   -0.001248811
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019634066 RMS     0.004034611
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Mar 27 18:39:16 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.019312503 RMS     0.002769685
 Search for a local minimum.
 Step number   4 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27697D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.99078.
 Iteration  1 RMS(Cart)=  0.07528309 RMS(Int)=  0.00136866
 Iteration  2 RMS(Cart)=  0.00241599 RMS(Int)=  0.00000142
 Iteration  3 RMS(Cart)=  0.00000249 RMS(Int)=  0.00000041
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000041
 ITry= 1 IFail=0 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92334  -0.00259  -0.00790   0.00000  -0.00790   2.91544
    R2        2.92941  -0.00207  -0.00857   0.00000  -0.00857   2.92084
    R3        2.04944  -0.00029  -0.00084   0.00000  -0.00084   2.04860
    R4        2.04663   0.00074   0.00183   0.00000   0.00183   2.04846
    R5        2.81405  -0.00403  -0.01117   0.00000  -0.01117   2.80288
    R6        2.04086   0.00164   0.00432   0.00000   0.00432   2.04518
    R7        2.04464   0.00021   0.00168   0.00000   0.00168   2.04632
    R8        2.89991  -0.00367  -0.01213   0.00000  -0.01213   2.88778
    R9        2.06142  -0.00464  -0.01207   0.00000  -0.01207   2.04935
   R10        2.06821  -0.00539  -0.01486   0.00000  -0.01486   2.05335
   R11        2.77101   0.00610   0.01579   0.00000   0.01579   2.78680
   R12        2.85946  -0.00183  -0.01197   0.00000  -0.01197   2.84750
   R13        2.06300  -0.00180  -0.00436   0.00000  -0.00436   2.05864
   R14        1.91756  -0.00117  -0.00309   0.00000  -0.00309   1.91447
   R15        3.88717  -0.00253  -0.03279   0.00000  -0.03279   3.85438
   R16        2.27891   0.00817   0.00716   0.00000   0.00716   2.28607
   R17        2.49284  -0.00485  -0.00794   0.00000  -0.00794   2.48490
   R18        1.80626   0.00387   0.00662   0.00000   0.00662   1.81288
   R19        2.87469  -0.00189  -0.00528   0.00000  -0.00528   2.86941
   R20        2.85037  -0.00593  -0.02174   0.00000  -0.02174   2.82864
   R21        2.07260  -0.00790  -0.02202   0.00000  -0.02202   2.05057
   R22        2.04463   0.00023   0.00089   0.00000   0.00089   2.04552
   R23        2.89062  -0.00470  -0.01104   0.00000  -0.01104   2.87958
   R24        2.05039   0.00128   0.00353   0.00000   0.00353   2.05392
   R25        2.04849   0.00019   0.00033   0.00000   0.00033   2.04881
   R26        2.89079   0.00569   0.02462   0.00000   0.02462   2.91542
   R27        2.05046  -0.00132  -0.00323   0.00000  -0.00323   2.04723
   R28        2.05515  -0.00048  -0.00157   0.00000  -0.00157   2.05358
   R29        2.84048  -0.00214  -0.00103   0.00000  -0.00103   2.83946
   R30        2.82934  -0.00505  -0.02445   0.00000  -0.02445   2.80489
   R31        2.07872  -0.00900  -0.02536   0.00000  -0.02536   2.05337
   R32        2.28369   0.01931   0.02124   0.00000   0.02124   2.30493
   R33        2.47265  -0.00314  -0.01060   0.00000  -0.01060   2.46205
   R34        1.90455   0.00111   0.00262   0.00000   0.00262   1.90717
   R35        3.94469  -0.00126  -0.02177   0.00000  -0.02177   3.92292
   R36        3.78648  -0.00172   0.00953   0.00000   0.00953   3.79601
   R37        1.79612   0.01105   0.01924   0.00000   0.01924   1.81536
   R38        4.28074   0.00137   0.00061   0.00000   0.00061   4.28134
    A1        1.84450  -0.00034  -0.00320   0.00000  -0.00320   1.84129
    A2        1.92663   0.00043   0.00062   0.00000   0.00062   1.92725
    A3        1.94119  -0.00026   0.00070   0.00000   0.00070   1.94189
    A4        1.94642  -0.00032  -0.00158   0.00000  -0.00158   1.94483
    A5        1.92643   0.00055   0.00367   0.00000   0.00367   1.93011
    A6        1.87959  -0.00005  -0.00019   0.00000  -0.00019   1.87940
    A7        1.83687   0.00047   0.00127   0.00000   0.00127   1.83813
    A8        1.98708  -0.00007  -0.00136   0.00000  -0.00136   1.98572
    A9        1.94658   0.00017   0.00282   0.00000   0.00282   1.94940
   A10        1.92019  -0.00122  -0.00750   0.00000  -0.00750   1.91270
   A11        1.87200   0.00029   0.00339   0.00000   0.00339   1.87539
   A12        1.89722   0.00034   0.00138   0.00000   0.00138   1.89860
   A13        1.78081   0.00234   0.00918   0.00000   0.00918   1.78999
   A14        1.96452  -0.00088  -0.00527   0.00000  -0.00527   1.95925
   A15        1.92930   0.00002   0.00455   0.00000   0.00455   1.93385
   A16        1.96170  -0.00114  -0.00191   0.00000  -0.00191   1.95979
   A17        1.93697  -0.00083  -0.00744   0.00000  -0.00744   1.92953
   A18        1.88983   0.00051   0.00102   0.00000   0.00102   1.89085
   A19        1.83775  -0.00308  -0.01113   0.00000  -0.01113   1.82662
   A20        2.12006  -0.00209  -0.00932   0.00000  -0.00932   2.11074
   A21        1.90472   0.00128   0.00565   0.00000   0.00565   1.91037
   A22        1.87757   0.00530   0.02524   0.00000   0.02524   1.90281
   A23        1.85969   0.00016   0.00192   0.00000   0.00192   1.86160
   A24        1.84975  -0.00122  -0.01047   0.00000  -0.01047   1.83928
   A25        1.79378   0.00036   0.00019   0.00000   0.00019   1.79397
   A26        1.86486  -0.00120  -0.00842   0.00000  -0.00842   1.85644
   A27        2.16479   0.00094   0.01241   0.00000   0.01241   2.17720
   A28        1.84625   0.00118   0.01118   0.00000   0.01118   1.85742
   A29        1.91010  -0.00040  -0.00092   0.00000  -0.00092   1.90918
   A30        1.86187  -0.00071  -0.01305   0.00000  -0.01305   1.84882
   A31        2.08886   0.00594   0.01673   0.00000   0.01673   2.10559
   A32        2.11320  -0.00928  -0.03424   0.00000  -0.03424   2.07896
   A33        2.08045   0.00332   0.01714   0.00000   0.01714   2.09759
   A34        1.99071  -0.00276  -0.01291   0.00000  -0.01291   1.97780
   A35        1.82539   0.00296   0.00593   0.00000   0.00593   1.83133
   A36        1.91855   0.00121   0.01398   0.00000   0.01398   1.93254
   A37        1.99662  -0.00147  -0.00650   0.00000  -0.00650   1.99012
   A38        1.91849  -0.00251  -0.01824   0.00000  -0.01824   1.90025
   A39        1.91314  -0.00119  -0.00154   0.00000  -0.00154   1.91160
   A40        1.89057   0.00087   0.00516   0.00000   0.00516   1.89573
   A41        1.79419  -0.00132  -0.00432   0.00000  -0.00432   1.78987
   A42        1.93123  -0.00051  -0.00265   0.00000  -0.00265   1.92858
   A43        1.95432   0.00152   0.00515   0.00000   0.00515   1.95947
   A44        1.92681   0.00068   0.00189   0.00000   0.00189   1.92871
   A45        1.96566  -0.00026  -0.00257   0.00000  -0.00258   1.96308
   A46        1.89103  -0.00014   0.00217   0.00000   0.00217   1.89321
   A47        1.78884  -0.00030   0.00019   0.00000   0.00019   1.78904
   A48        1.97901  -0.00047  -0.00080   0.00000  -0.00080   1.97821
   A49        1.93292  -0.00042  -0.00799   0.00000  -0.00799   1.92493
   A50        1.94404   0.00110   0.00448   0.00000   0.00448   1.94852
   A51        1.92383   0.00031   0.00692   0.00000   0.00692   1.93075
   A52        1.89390  -0.00019  -0.00242   0.00000  -0.00242   1.89148
   A53        1.97107  -0.00019   0.00936   0.00000   0.00936   1.98043
   A54        1.86418  -0.00102  -0.00506   0.00000  -0.00506   1.85912
   A55        1.91420   0.00128   0.00933   0.00000   0.00933   1.92353
   A56        1.90856   0.00118  -0.00231   0.00000  -0.00231   1.90625
   A57        1.89081  -0.00093  -0.00921   0.00000  -0.00921   1.88159
   A58        1.91469  -0.00032  -0.00225   0.00000  -0.00225   1.91245
   A59        2.12939  -0.00223  -0.00558   0.00000  -0.00558   2.12382
   A60        2.12343  -0.01144  -0.03599   0.00000  -0.03599   2.08744
   A61        2.03031   0.01367   0.04160   0.00000   0.04160   2.07191
   A62        1.86800   0.00012   0.00687   0.00000   0.00687   1.87488
   A63        1.89487   0.00062   0.00264   0.00000   0.00264   1.89751
   A64        2.03233  -0.00230  -0.02759   0.00000  -0.02759   2.00475
   A65        1.87495  -0.00111  -0.00404   0.00000  -0.00404   1.87091
   A66        1.92344   0.00321   0.01781   0.00000   0.01781   1.94125
   A67        1.86474  -0.00053   0.00526   0.00000   0.00526   1.87000
   A68        2.04130  -0.00337  -0.00506   0.00000  -0.00506   2.03624
   A69        2.02498  -0.00579  -0.03530   0.00000  -0.03530   1.98968
   A70        1.70580  -0.00628  -0.04684   0.00000  -0.04684   1.65896
   A71        1.60539   0.00624   0.04189   0.00000   0.04189   1.64727
   A72        1.42058   0.00120  -0.00435   0.00000  -0.00435   1.41622
   A73        2.81516  -0.00026   0.01000   0.00000   0.01000   2.82516
   A74        1.59926  -0.00112   0.00319   0.00000   0.00319   1.60245
   A75        3.12638  -0.00508  -0.05120   0.00000  -0.05120   3.07518
   A76        2.97174  -0.00070   0.00934   0.00000   0.00934   2.98108
    D1       -0.24799  -0.00104  -0.00510   0.00000  -0.00510  -0.25309
    D2       -2.35215   0.00018   0.00408   0.00000   0.00408  -2.34807
    D3        1.77627  -0.00035   0.00105   0.00000   0.00105   1.77732
    D4       -2.35494  -0.00068  -0.00163   0.00000  -0.00163  -2.35657
    D5        1.82408   0.00054   0.00755   0.00000   0.00755   1.83163
    D6       -0.33068   0.00001   0.00452   0.00000   0.00452  -0.32616
    D7        1.84292  -0.00073  -0.00226   0.00000  -0.00226   1.84067
    D8       -0.26124   0.00050   0.00693   0.00000   0.00693  -0.25431
    D9       -2.41600  -0.00004   0.00390   0.00000   0.00390  -2.41210
   D10       -0.20903  -0.00053  -0.00155   0.00000  -0.00155  -0.21058
   D11       -2.31549  -0.00017  -0.00223   0.00000  -0.00223  -2.31773
   D12        1.85198  -0.00023  -0.00314   0.00000  -0.00314   1.84884
   D13        1.88498  -0.00041  -0.00364   0.00000  -0.00364   1.88134
   D14       -0.22148  -0.00005  -0.00432   0.00000  -0.00432  -0.22580
   D15       -2.33720  -0.00010  -0.00523   0.00000  -0.00523  -2.34242
   D16       -2.30962  -0.00032  -0.00247   0.00000  -0.00247  -2.31208
   D17        1.86711   0.00004  -0.00315   0.00000  -0.00315   1.86396
   D18       -0.24861  -0.00001  -0.00405   0.00000  -0.00405  -0.25266
   D19        0.62892   0.00069   0.00566   0.00000   0.00566   0.63457
   D20       -1.31021  -0.00033  -0.00373   0.00000  -0.00373  -1.31394
   D21        2.80009   0.00117   0.01382   0.00000   0.01382   2.81391
   D22        2.77653   0.00022   0.00060   0.00000   0.00060   2.77713
   D23        0.83740  -0.00081  -0.00878   0.00000  -0.00878   0.82862
   D24       -1.33548   0.00069   0.00877   0.00000   0.00877  -1.32671
   D25       -1.44594   0.00013   0.00011   0.00000   0.00011  -1.44583
   D26        2.89811  -0.00090  -0.00928   0.00000  -0.00928   2.88883
   D27        0.72523   0.00060   0.00827   0.00000   0.00827   0.73351
   D28        0.61010  -0.00078  -0.00009   0.00000  -0.00009   0.61001
   D29        2.74476   0.00224   0.01788   0.00000   0.01788   2.76264
   D30       -1.38040   0.00000   0.00076   0.00000   0.00076  -1.37964
   D31        2.71852  -0.00096  -0.00174   0.00000  -0.00174   2.71678
   D32       -1.43001   0.00205   0.01623   0.00000   0.01623  -1.41378
   D33        0.72802  -0.00018  -0.00089   0.00000  -0.00089   0.72713
   D34       -1.44543  -0.00170  -0.00704   0.00000  -0.00704  -1.45247
   D35        0.68924   0.00132   0.01093   0.00000   0.01093   0.70016
   D36        2.84726  -0.00092  -0.00619   0.00000  -0.00619   2.84107
   D37       -0.78227   0.00034  -0.00156   0.00000  -0.00156  -0.78383
   D38        1.17070  -0.00041  -0.00673   0.00000  -0.00673   1.16396
   D39       -3.11264  -0.00081  -0.01656   0.00000  -0.01656  -3.12919
   D40       -3.06640   0.00155   0.00122   0.00000   0.00122  -3.06518
   D41       -1.11344   0.00080  -0.00395   0.00000  -0.00395  -1.11739
   D42        0.88641   0.00040  -0.01377   0.00000  -0.01377   0.87264
   D43        1.23940   0.00044   0.00056   0.00000   0.00056   1.23996
   D44       -3.09082  -0.00031  -0.00461   0.00000  -0.00461  -3.09543
   D45       -1.09097  -0.00072  -0.01444   0.00000  -0.01444  -1.10540
   D46       -2.52963  -0.00051  -0.01287   0.00000  -0.01287  -2.54249
   D47        0.65179  -0.00008  -0.00371   0.00000  -0.00371   0.64808
   D48       -0.41394  -0.00152  -0.01243   0.00000  -0.01243  -0.42637
   D49        2.76747  -0.00109  -0.00327   0.00000  -0.00327   2.76420
   D50        1.57011   0.00048  -0.00387   0.00000  -0.00387   1.56624
   D51       -1.53166   0.00091   0.00529   0.00000   0.00529  -1.52637
   D52        1.91326  -0.00120  -0.02051   0.00000  -0.02051   1.89275
   D53       -0.94872  -0.00095  -0.02958   0.00000  -0.02958  -0.97830
   D54       -2.25070  -0.00031  -0.01078   0.00000  -0.01078  -2.26148
   D55        1.17050  -0.00006  -0.01985   0.00000  -0.01985   1.15065
   D56       -0.26093   0.00051  -0.00497   0.00000  -0.00497  -0.26590
   D57       -3.12291   0.00075  -0.01404   0.00000  -0.01404  -3.13695
   D58       -0.05786  -0.00013  -0.00285   0.00000  -0.00285  -0.06071
   D59        3.12336   0.00024   0.00627   0.00000   0.00627   3.12963
   D60        0.64997   0.00018   0.00404   0.00000   0.00404   0.65402
   D61       -1.40739   0.00034   0.00539   0.00000   0.00539  -1.40200
   D62        2.76417  -0.00016   0.00095   0.00000   0.00095   2.76512
   D63       -1.40880   0.00090   0.01529   0.00000   0.01529  -1.39351
   D64        2.81702   0.00106   0.01664   0.00000   0.01664   2.83366
   D65        0.70540   0.00056   0.01220   0.00000   0.01220   0.71760
   D66        2.74314  -0.00012   0.00247   0.00000   0.00247   2.74561
   D67        0.68577   0.00004   0.00382   0.00000   0.00382   0.68959
   D68       -1.42585  -0.00046  -0.00062   0.00000  -0.00062  -1.42647
   D69       -0.35446   0.00019  -0.01300   0.00000  -0.01300  -0.36747
   D70        1.66449  -0.00074  -0.01280   0.00000  -0.01280   1.65169
   D71       -2.51453  -0.00252  -0.02251   0.00000  -0.02251  -2.53704
   D72        1.70435   0.00202  -0.00238   0.00000  -0.00238   1.70197
   D73       -2.55988   0.00109  -0.00218   0.00000  -0.00218  -2.56206
   D74       -0.45572  -0.00070  -0.01189   0.00000  -0.01189  -0.46761
   D75       -2.50269   0.00083  -0.00795   0.00000  -0.00795  -2.51063
   D76       -0.48373  -0.00010  -0.00774   0.00000  -0.00774  -0.49148
   D77        1.62043  -0.00189  -0.01745   0.00000  -0.01745   1.60298
   D78       -0.68873   0.00150   0.01093   0.00000   0.01093  -0.67781
   D79       -2.78631   0.00061   0.00582   0.00000   0.00582  -2.78049
   D80        1.36302   0.00151   0.01547   0.00000   0.01547   1.37849
   D81        1.37175   0.00050   0.00637   0.00000   0.00637   1.37812
   D82       -0.72582  -0.00039   0.00126   0.00000   0.00126  -0.72456
   D83       -2.85968   0.00051   0.01092   0.00000   0.01092  -2.84877
   D84       -2.79517   0.00063   0.00874   0.00000   0.00874  -2.78643
   D85        1.39044  -0.00026   0.00363   0.00000   0.00363   1.39407
   D86       -0.74341   0.00064   0.01328   0.00000   0.01328  -0.73013
   D87        2.57712   0.00064  -0.01541   0.00000  -0.01541   2.56171
   D88        0.47844  -0.00003  -0.01474   0.00000  -0.01474   0.46370
   D89       -1.59537   0.00024  -0.01417   0.00000  -0.01417  -1.60954
   D90       -1.58440   0.00045  -0.01399   0.00000  -0.01399  -1.59839
   D91        2.60011  -0.00022  -0.01331   0.00000  -0.01331   2.58679
   D92        0.52629   0.00005  -0.01275   0.00000  -0.01275   0.51354
   D93        0.51890   0.00114  -0.00936   0.00000  -0.00936   0.50954
   D94       -1.57977   0.00047  -0.00869   0.00000  -0.00869  -1.58846
   D95        2.62960   0.00074  -0.00812   0.00000  -0.00812   2.62148
   D96       -2.03904   0.00091   0.00082   0.00000   0.00082  -2.03822
   D97        1.09120   0.00069   0.00527   0.00000   0.00527   1.09648
   D98        0.03403   0.00031  -0.00119   0.00000  -0.00118   0.03285
   D99       -3.11891   0.00009   0.00326   0.00000   0.00327  -3.11564
   D100       2.12020   0.00006  -0.01058   0.00000  -0.01058   2.10961
   D101      -1.03274  -0.00016  -0.00613   0.00000  -0.00613  -1.03888
   D102      -0.08064   0.00007   0.01759   0.00000   0.01759  -0.06305
   D103      -2.11283  -0.00015   0.01309   0.00000   0.01309  -2.09973
   D104       2.14496  -0.00059  -0.00041   0.00000  -0.00041   2.14455
   D105      -2.21896   0.00024   0.01070   0.00000   0.01070  -2.20826
   D106       2.03204   0.00002   0.00621   0.00000   0.00621   2.03825
   D107       0.00664  -0.00043  -0.00730   0.00000  -0.00730  -0.00066
   D108       1.99285   0.00084   0.02458   0.00000   0.02458   2.01744
   D109      -0.03934   0.00063   0.02009   0.00000   0.02009  -0.01925
   D110      -2.06473   0.00018   0.00658   0.00000   0.00658  -2.05815
   D111      -0.05955   0.00002   0.00996   0.00000   0.00996  -0.04959
   D112       3.09282   0.00037   0.00602   0.00000   0.00602   3.09884
   D113       0.01672   0.00035   0.01592   0.00000   0.01592   0.03264
   D114      -3.13561   0.00006   0.01996   0.00000   0.01996  -3.11565
   D115      -1.20572   0.00052   0.02135   0.00000   0.02135  -1.18438
   D116       2.10572   0.00122   0.01201   0.00000   0.01201   2.11773
   D117       0.90033   0.00078   0.02877   0.00000   0.02877   0.92910
   D118       2.94622  -0.00055   0.01847   0.00000   0.01847   2.96469
   D119      -0.02552   0.00015   0.00913   0.00000   0.00913  -0.01639
   D120      -1.23091  -0.00029   0.02589   0.00000   0.02589  -1.20502
   D121       0.91443  -0.00060   0.01079   0.00000   0.01079   0.92523
   D122      -2.05731   0.00010   0.00146   0.00000   0.00146  -2.05585
   D123       3.02049  -0.00035   0.01822   0.00000   0.01822   3.03870
   D124       0.04724  -0.00024  -0.01091   0.00000  -0.01091   0.03632
   D125       2.88454  -0.00052   0.00033   0.00000   0.00033   2.88486
         Item               Value     Threshold  Converged?
 Maximum Force            0.019313     0.000450     NO 
 RMS     Force            0.002770     0.000300     NO 
 Maximum Displacement     0.274197     0.001800     NO 
 RMS     Displacement     0.075986     0.001200     NO 
 Predicted change in Energy=-5.266464D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Mar 27 18:39:21 2022, MaxMem=  1073741824 cpu:        14.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.604828    1.865110   -0.662008
      2          6           0       -2.187741    1.587314   -1.205032
      3          6           0       -3.795055    0.883854    0.516959
      4          1           0       -4.345485    1.701932   -1.436610
      5          1           0       -3.702280    2.890455   -0.324047
      6          6           0       -2.612117   -0.069102    0.350315
      7          1           0       -4.748045    0.368189    0.472500
      8          1           0       -3.733073    1.406296    1.467685
      9          7           0       -1.517866    0.779520   -0.156854
     10          1           0       -1.610876    2.482637   -1.397166
     11          1           0       -2.215017    0.989744   -2.107673
     12          1           0       -1.282662    1.421015    0.591160
     13          6           0       -2.104017   -0.883683    1.511706
     14          1           0       -2.835949   -0.791750   -0.433549
     15          8           0       -0.924864   -1.129992    1.623024
     16          8           0       -2.965992   -1.372558    2.376054
     17          1           0       -3.871166   -1.107232    2.201169
     18          6           0        1.665103    2.217986   -0.036157
     19          6           0        3.107399    2.552820    0.300433
     20          6           0        3.793321    1.195440    0.205475
     21          1           0        3.180895    2.946720    1.310763
     22          1           0        3.530744    3.279889   -0.383385
     23          6           0        2.741795    0.246328    0.816724
     24          1           0        4.732656    1.150592    0.743323
     25          1           0        3.981216    0.940053   -0.833951
     26          6           0        2.737129   -1.121608    0.195062
     27          7           0        1.419842    0.885745    0.600665
     28          1           0        1.533047    2.123872   -1.109088
     29          1           0        0.946968    2.935908    0.338747
     30          1           0        2.918486    0.126549    1.882144
     31          1           0        1.007188    1.032430    1.509924
     32          8           0        1.766799   -1.547572   -0.408862
     33          8           0        3.794805   -1.876175    0.291995
     34          1           0        4.509548   -1.483734    0.799908
     35         29           0        0.143670   -0.365050   -0.455906
     36         17           0       -0.782427   -1.580939   -2.128286
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542784   0.000000
     3  C    1.545643   2.458366   0.000000
     4  H    1.084070   2.173160   2.188300   0.000000
     5  H    1.083996   2.183607   2.177693   1.750456   0.000000
     6  C    2.398218   2.311474   1.528149   3.055197   3.225244
     7  H    2.198823   3.294774   1.084471   2.363394   2.844282
     8  H    2.182327   3.092610   1.086586   2.982848   2.326796
     9  N    2.406054   1.483220   2.377078   3.237908   3.042312
    10  H    2.213062   1.082262   3.315210   2.844141   2.385764
    11  H    2.188102   1.082864   3.065358   2.344446   3.000996
    12  H    2.675837   2.018200   2.570246   3.683972   2.975131
    13  C    3.812260   3.673351   2.640704   4.516874   4.490941
    14  H    2.775297   2.583661   2.151975   3.082739   3.784330
    15  O    4.623225   4.120256   3.676540   5.392754   5.260144
    16  O    4.485580   4.710701   3.038911   5.088409   5.099603
    17  H    4.135642   4.657972   2.608981   4.620587   4.731463
    18  C    5.318683   4.075343   5.647935   6.193121   5.417001
    19  C    6.815661   5.589019   7.104660   7.699793   6.846583
    20  C    7.478876   6.157613   7.601155   8.318241   7.703084
    21  H    7.148968   6.082718   7.317746   8.108264   7.074875
    22  H    7.279809   6.020048   7.760085   8.101494   7.243743
    23  C    6.714665   5.494185   6.574702   7.577983   7.058248
    24  H    8.485231   7.202688   8.534884   9.352472   8.678396
    25  H    7.644171   6.213910   7.892939   8.383173   7.943562
    26  C    7.062257   5.792484   6.840681   7.797317   7.604743
    27  N    5.272647   4.094801   5.215568   6.168925   5.577642
    28  H    5.163777   3.760500   5.707043   5.902748   5.349073
    29  H    4.781941   3.745445   5.170054   5.717048   4.696474
    30  H    7.214494   6.143130   6.892668   8.140100   7.506064
    31  H    5.165398   4.229238   4.906077   6.146658   5.384682
    32  O    6.369054   5.108794   6.140292   6.998253   7.043728
    33  O    8.346370   7.073026   8.079253   9.058434   8.905422
    34  H    8.899160   7.635758   8.640136   9.672750   9.371815
    35  Cu   4.366615   3.131835   4.244971   5.038522   5.040539
    36  Cl   4.689475   3.586800   4.706214   4.893980   5.636860
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.183654   0.000000
     8  H    2.163761   1.760178   0.000000
     9  N    1.474708   3.316525   2.817645   0.000000
    10  H    3.250776   4.219997   3.724192   2.108941   0.000000
    11  H    2.705651   3.668767   3.906558   2.082284   1.760266
    12  H    2.011444   3.623727   2.602504   1.013095   2.277763
    13  C    1.506830   3.104515   2.810652   2.427738   4.476253
    14  H    1.089387   2.412985   3.041535   2.069491   3.626427
    15  O    2.364761   4.264383   3.787205   2.676911   4.758492
    16  O    2.434717   3.135193   3.022512   3.625485   5.562020
    17  H    2.467505   2.435997   2.622001   3.828594   5.562741
    18  C    4.865669   6.693949   5.662216   3.495002   3.557306
    19  C    6.292045   8.155380   7.033425   4.974614   5.014867
    20  C    6.530672   8.585487   7.634412   5.339754   5.781927
    21  H    6.601259   8.379713   7.085230   5.378569   5.523524
    22  H    7.034827   8.817532   7.726568   5.638406   5.300907
    23  C    5.383438   7.498736   6.610083   4.401915   5.371045
    24  H    7.455723   9.516785   8.500510   6.325902   6.826158
    25  H    6.774431   8.844989   8.063818   5.542935   5.828230
    26  C    5.454017   7.637035   7.062110   4.673662   5.867787
    27  N    4.151036   6.190890   5.251212   3.035662   3.965683
    28  H    4.911351   6.710883   5.906496   3.467290   3.177412
    29  H    4.658036   6.248539   5.051435   3.312254   3.124325
    30  H    5.742155   7.798794   6.786219   4.925962   6.067960
    31  H    3.956948   5.885590   4.755170   3.036117   4.172353
    32  O    4.683708   6.847637   6.518846   4.033347   5.350515
    33  O    6.657143   8.834593   8.296132   5.956396   7.146600
    34  H    7.274711   9.446684   8.760080   6.509027   7.617009
    35  Cu   2.886509   5.032738   4.676217   2.039650   3.474726
    36  Cl   3.431745   5.127311   5.528191   3.162149   4.211118
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.887729   0.000000
    13  C    4.077003   2.614128   0.000000
    14  H    2.522294   2.891204   2.080431   0.000000
    15  O    4.480610   2.774959   1.209736   2.827746   0.000000
    16  O    5.123304   3.717997   1.314952   2.871955   2.189086
    17  H    5.070134   3.960368   1.910013   2.848323   3.002576
    18  C    4.566737   3.117372   5.120791   5.429171   4.546401
    19  C    6.047338   4.542923   6.358899   6.859174   5.618852
    20  C    6.441513   5.095610   6.388082   6.950144   5.447784
    21  H    6.680668   4.771682   6.530135   7.295286   5.794337
    22  H    6.421192   5.251098   7.257909   7.557482   6.582186
    23  C    5.802995   4.198455   5.024124   5.809649   3.998596
    24  H    7.511605   6.023317   7.174176   7.901994   6.162993
    25  H    6.325989   5.474548   6.771867   7.045083   5.864421
    26  C    5.855267   4.772898   5.022635   5.618110   3.930566
    27  N    4.534105   2.755020   4.047030   4.689920   3.256694
    28  H    4.041213   3.363491   5.398350   5.295784   4.908502
    29  H    4.446422   2.707372   5.027287   5.366780   4.656679
    30  H    6.558704   4.581695   5.136471   6.270505   4.051837
    31  H    4.844733   2.497707   3.653915   4.677010   2.902014
    32  O    5.017847   4.371701   4.371790   4.664457   3.398233
    33  O    7.077418   6.061488   6.104821   6.757905   4.960212
    34  H    7.732522   6.483120   6.678770   7.480414   5.507767
    35  Cu   3.182327   2.514120   3.031926   3.010100   2.459441
    36  Cl   2.942983   4.081342   3.934757   2.777032   3.781001
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959335   0.000000
    18  C    6.337019   6.834689   0.000000
    19  C    7.523489   8.106118   1.518428   0.000000
    20  C    7.549460   8.247997   2.373457   1.523807   0.000000
    21  H    7.587834   8.182842   2.154732   1.086888   2.159562
    22  H    8.453837   8.984154   2.174585   1.084185   2.181887
    23  C    6.134423   6.890578   2.402937   2.391679   1.542772
    24  H    8.264460   9.013814   3.340180   2.191770   1.083348
    25  H    7.994749   8.663904   2.762963   2.156710   1.086707
    26  C    6.111080   6.906102   3.515051   3.694540   2.546440
    27  N    5.242851   5.876082   1.496850   2.391052   2.426003
    28  H    6.679266   7.113603   1.085117   2.156231   2.774689
    29  H    6.166422   6.559726   1.082443   2.194468   3.338969
    30  H    6.092484   6.908210   3.102411   2.902463   2.172345
    31  H    4.724438   5.371621   2.056394   2.861003   3.080697
    32  O    5.494152   6.228387   3.785323   4.371901   3.465301
    33  O    7.092624   7.937463   4.626604   4.482031   3.072834
    34  H    7.640700   8.505390   4.742636   4.302240   2.836248
    35  Cu   4.324936   4.871323   3.027048   4.227258   4.023991
    36  Cl   5.010036   5.339371   4.979884   6.173929   5.838852
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.761685   0.000000
    23  C    2.780108   3.356366   0.000000
    24  H    2.440497   2.692205   2.187833   0.000000
    25  H    3.044178   2.425029   2.177646   1.759767   0.000000
    26  C    4.241816   4.509723   1.502575   3.073371   2.618599
    27  N    2.802350   3.340088   1.484283   3.326445   2.936275
    28  H    3.041079   2.419466   2.948728   3.823114   2.733250
    29  H    2.436260   2.704755   3.268594   4.205053   3.816453
    30  H    2.889412   3.930781   1.086594   2.374193   3.027929
    31  H    2.903303   3.873502   2.026658   3.805358   3.787759
    32  O    5.015519   5.139701   2.381334   4.171802   3.357472
    33  O    4.967403   5.206809   2.426765   3.200716   3.038691
    34  H    4.653516   5.005032   2.473529   2.644362   2.970416
    35  Cu   4.828423   4.976255   2.956962   4.979369   4.070991
    36  Cl   6.930705   6.728728   4.942887   6.791432   5.542833
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.435000   0.000000
    28  H    3.699156   2.114008   0.000000
    29  H    4.437201   2.120230   1.760431   0.000000
    30  H    2.106426   2.112937   3.854375   3.763171   0.000000
    31  H    3.059647   1.009232   2.885653   2.235734   2.147610
    32  O    1.219718   2.657170   3.744923   4.618726   3.062315
    33  O    1.302860   3.655671   4.804056   5.591824   2.703223
    34  H    1.907470   3.898771   5.051598   5.695426   2.509128
    35  Cu   2.778879   2.075920   2.924337   3.488994   3.661659
    36  Cl   4.242194   4.287388   4.486180   5.429453   5.718026
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.303809   0.000000
    33  O    4.208817   2.170711   0.000000
    34  H    4.370552   2.997978   0.960648   0.000000
    35  Cu   2.561855   2.008760   4.021646   4.678613   0.000000
    36  Cl   4.823794   3.075075   5.186133   6.048865   2.265590
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.17D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.604764    1.864901    0.661883
      2          6           0        2.187620    1.587310    1.204863
      3          6           0        3.795056    0.883307   -0.516791
      4          1           0        4.345348    1.701913    1.436596
      5          1           0        3.702284    2.890147    0.323643
      6          6           0        2.612068   -0.069559   -0.349981
      7          1           0        4.748024    0.367619   -0.472105
      8          1           0        3.733177    1.405484   -1.467670
      9          7           0        1.517805    0.779247    0.156854
     10          1           0        1.610771    2.482709    1.396696
     11          1           0        2.214796    0.989992    2.107674
     12          1           0        1.282691    1.420540   -0.591361
     13          6           0        2.104039   -0.884447   -1.511188
     14          1           0        2.835806   -0.791995    0.434105
     15          8           0        0.924887   -1.130743   -1.622538
     16          8           0        2.966071   -1.373597   -2.375324
     17          1           0        3.871239   -1.108255   -2.200435
     18          6           0       -1.665099    2.217797    0.035478
     19          6           0       -3.107354    2.552590   -0.301331
     20          6           0       -3.793335    1.195262   -0.206051
     21          1           0       -3.180748    2.946209   -1.311778
     22          1           0       -3.530731    3.279867    0.382246
     23          6           0       -2.741791    0.245939   -0.816942
     24          1           0       -4.732625    1.150298   -0.743967
     25          1           0       -3.981329    0.940175    0.833430
     26          6           0       -2.737230   -1.121822   -0.194895
     27          7           0       -1.419833    0.885368   -0.600949
     28          1           0       -1.533139    2.123979    1.108447
     29          1           0       -0.946905    2.935586   -0.339566
     30          1           0       -2.918394    0.125868   -1.882344
     31          1           0       -1.007095    1.031782   -1.510213
     32          8           0       -1.766968   -1.547652    0.409232
     33          8           0       -3.794925   -1.876377   -0.291708
     34          1           0       -4.509610   -1.484052   -0.799793
     35         29           0       -0.143799   -0.365178    0.456084
     36         17           0        0.782108   -1.580632    2.128886
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5116220      0.2358632      0.2177746
 Leave Link  202 at Sun Mar 27 18:39:22 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2158.6208774835 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2568
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.67D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     180
 GePol: Fraction of low-weight points (<1% of avg)   =       7.01%
 GePol: Cavity surface area                          =    339.905 Ang**2
 GePol: Cavity volume                                =    370.401 Ang**3
 Leave Link  301 at Sun Mar 27 18:39:22 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.33D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  2.22D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   481   481   481   481   481 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Sun Mar 27 18:39:26 2022, MaxMem=  1073741824 cpu:        12.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Mar 27 18:39:27 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-3315.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000115   -0.000050   -0.000011 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999909   -0.012336    0.005352    0.001437 Ang=  -1.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 9.22D-03
 Max alpha theta=  2.550 degrees.
 Max  beta theta=  2.552 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Sun Mar 27 18:39:50 2022, MaxMem=  1073741824 cpu:        69.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19783872.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2552.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.93D-15 for   2167    287.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2552.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.67D-11 for   2196   2146.
 E= -2902.31989393737    
 DIIS: error= 2.23D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.31989393737     IErMin= 1 ErrMin= 2.23D-05
 ErrMax= 2.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-07 BMatP= 5.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   232.432 Goal=   None    Shift=    0.000
 Gap=   231.207 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=2.65D-03              OVMax= 1.69D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.97D-06    CP:  1.00D+00
 E= -2902.31989394399     Delta-E=       -0.000000006613 Rises=F Damp=F
 DIIS: error= 7.80D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31989394399     IErMin= 2 ErrMin= 7.80D-07
 ErrMax= 7.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 5.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-01 0.987D+00
 Coeff:      0.128D-01 0.987D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.62D-07 MaxDP=1.25D-04 DE=-6.61D-09 OVMax= 9.28D-06

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.94D-07    CP:  1.00D+00  1.06D+00
 E= -2902.31989394382     Delta-E=        0.000000000170 Rises=F Damp=F
 DIIS: error= 8.75D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2902.31989394399     IErMin= 2 ErrMin= 7.80D-07
 ErrMax= 8.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-09 BMatP= 4.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.852D-03 0.543D+00 0.458D+00
 Coeff:     -0.852D-03 0.543D+00 0.458D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.12D-07 MaxDP=4.15D-05 DE= 1.70D-10 OVMax= 5.88D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.51D-07    CP:  1.00D+00  1.07D+00  5.39D-01
 E= -2902.31989394474     Delta-E=       -0.000000000926 Rises=F Damp=F
 DIIS: error= 8.87D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31989394474     IErMin= 4 ErrMin= 8.87D-08
 ErrMax= 8.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-11 BMatP= 4.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.590D-03 0.197D+00 0.180D+00 0.623D+00
 Coeff:     -0.590D-03 0.197D+00 0.180D+00 0.623D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.19D-08 MaxDP=7.23D-06 DE=-9.26D-10 OVMax= 9.08D-07

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.27D-08    CP:  1.00D+00  1.08D+00  5.17D-01  7.08D-01
 E= -2902.31989394488     Delta-E=       -0.000000000134 Rises=F Damp=F
 DIIS: error= 3.39D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31989394488     IErMin= 5 ErrMin= 3.39D-08
 ErrMax= 3.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-12 BMatP= 4.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.873D-04-0.131D-01-0.619D-02 0.255D+00 0.764D+00
 Coeff:     -0.873D-04-0.131D-01-0.619D-02 0.255D+00 0.764D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.39D-08 MaxDP=7.26D-06 DE=-1.34D-10 OVMax= 3.79D-07

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.06D-08    CP:  1.00D+00  1.08D+00  5.32D-01  8.32D-01  7.54D-01
 E= -2902.31989394475     Delta-E=        0.000000000123 Rises=F Damp=F
 DIIS: error= 1.54D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -2902.31989394488     IErMin= 6 ErrMin= 1.54D-08
 ErrMax= 1.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 7.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-04-0.251D-01-0.206D-01 0.528D-01 0.346D+00 0.647D+00
 Coeff:      0.178D-04-0.251D-01-0.206D-01 0.528D-01 0.346D+00 0.647D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=2.37D-06 DE= 1.23D-10 OVMax= 2.67D-07

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.62D-09    CP:  1.00D+00  1.08D+00  5.28D-01  8.37D-01  9.27D-01
                    CP:  6.27D-01
 E= -2902.31989394484     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 1.43D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 5 EnMin= -2902.31989394488     IErMin= 7 ErrMin= 1.43D-08
 ErrMax= 1.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-13 BMatP= 1.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-04-0.848D-02-0.754D-02-0.111D-01 0.440D-01 0.255D+00
 Coeff-Com:  0.728D+00
 Coeff:      0.175D-04-0.848D-02-0.754D-02-0.111D-01 0.440D-01 0.255D+00
 Coeff:      0.728D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.08D-08 MaxDP=1.69D-06 DE=-8.82D-11 OVMax= 2.76D-07

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.69D-09    CP:  1.00D+00  1.08D+00  5.33D-01  8.65D-01  8.50D-01
                    CP:  8.35D-01  1.13D+00
 E= -2902.31989394485     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.26D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 5 EnMin= -2902.31989394488     IErMin= 8 ErrMin= 1.26D-08
 ErrMax= 1.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 3.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.993D-06 0.717D-02 0.553D-02-0.303D-01-0.137D+00-0.169D+00
 Coeff-Com:  0.387D+00 0.937D+00
 Coeff:      0.993D-06 0.717D-02 0.553D-02-0.303D-01-0.137D+00-0.169D+00
 Coeff:      0.387D+00 0.937D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.59D-09 MaxDP=9.40D-07 DE=-6.37D-12 OVMax= 4.02D-07

 Error on total polarization charges =  0.01522
 SCF Done:  E(UBHandHLYP) =  -2902.31989394     A.U. after    8 cycles
            NFock=  8  Conv=0.76D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892776812359D+03 PE=-1.117950438472D+04 EE= 3.225786800931D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Sun Mar 27 18:51:18 2022, MaxMem=  1073741824 cpu:      2092.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.13386757D+03


 **** Warning!!: The largest beta MO coefficient is  0.12803512D+03

 Leave Link  801 at Sun Mar 27 18:51:19 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Sun Mar 27 18:51:23 2022, MaxMem=  1073741824 cpu:        12.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Mar 27 18:51:24 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     244
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Mar 27 19:37:02 2022, MaxMem=  1073741824 cpu:      8679.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.54D+02 2.14D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.24D+01 5.02D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.14D-01 1.02D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.71D-03 3.94D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.39D-05 5.65D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 5.03D-07 4.28D-05.
    107 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.34D-09 3.20D-06.
     40 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 3.61D-11 3.96D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 2.52D-13 3.29D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 9.39D-15 7.90D-09.
      2 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 3.50D-16 1.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   803 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Mar 27 22:59:23 2022, MaxMem=  1073741824 cpu:     38332.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     244
 Leave Link  701 at Sun Mar 27 23:00:38 2022, MaxMem=  1073741824 cpu:       229.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Mar 27 23:00:38 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Mar 27 23:33:41 2022, MaxMem=  1073741824 cpu:      6029.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.18509491D+00 5.03927079D+00-3.19124353D+00
 Polarizability= 2.28556127D+02 1.49708854D+00 1.98388501D+02
                 7.97526598D+00-2.07792048D+00 1.88351413D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000054   -0.000014541   -0.000009925
      2        6          -0.000016521   -0.000024452    0.000023283
      3        6           0.000019635   -0.000007328    0.000003499
      4        1          -0.000004125    0.000011362    0.000007910
      5        1           0.000002966    0.000015605    0.000021806
      6        6          -0.000052310   -0.000047920   -0.000014187
      7        1           0.000023584   -0.000008858   -0.000020205
      8        1           0.000030414   -0.000042655   -0.000057535
      9        7          -0.000016552    0.000032448    0.000007335
     10        1           0.000000008    0.000038302   -0.000022189
     11        1          -0.000003231    0.000004813   -0.000001142
     12        1           0.000046295    0.000042682    0.000040027
     13        6          -0.000065997    0.000039305    0.000051372
     14        1           0.000012622   -0.000002552    0.000002885
     15        8           0.000055995   -0.000039509    0.000006096
     16        8           0.000023434   -0.000014354   -0.000058007
     17        1          -0.000031063    0.000030380    0.000038051
     18        6           0.000010904   -0.000037156    0.000033830
     19        6          -0.000004672   -0.000022385    0.000015318
     20        6           0.000055812    0.000024912    0.000071179
     21        1          -0.000005118    0.000017967    0.000004211
     22        1           0.000010426    0.000003146    0.000016235
     23        6          -0.000049148   -0.000045429    0.000103605
     24        1          -0.000007770   -0.000012395   -0.000004680
     25        1          -0.000018458   -0.000017835    0.000009815
     26        6           0.000118115    0.000030641    0.000004957
     27        7           0.000043834    0.000056003   -0.000092568
     28        1          -0.000002160    0.000053167   -0.000030216
     29        1          -0.000028782   -0.000018570   -0.000003195
     30        1          -0.000051434   -0.000001102   -0.000015501
     31        1          -0.000000134    0.000006822    0.000006595
     32        8          -0.000172188   -0.000040458   -0.000112291
     33        8          -0.000041711    0.000008773   -0.000008310
     34        1           0.000096902    0.000028939   -0.000056202
     35       29           0.000013668   -0.000090970    0.000063752
     36       17           0.000006708    0.000043205   -0.000025607
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000172188 RMS     0.000041405
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Mar 27 23:33:42 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000152759 RMS     0.000027663
 Search for a local minimum.
 Step number   5 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27663D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00038   0.00062   0.00103   0.00347   0.00415
     Eigenvalues ---    0.00504   0.00647   0.00948   0.01183   0.01282
     Eigenvalues ---    0.01294   0.01494   0.01766   0.01843   0.01998
     Eigenvalues ---    0.02238   0.02613   0.02801   0.03253   0.03559
     Eigenvalues ---    0.03685   0.04030   0.04194   0.04265   0.04289
     Eigenvalues ---    0.04339   0.04413   0.04479   0.04598   0.04671
     Eigenvalues ---    0.04733   0.04924   0.04987   0.05222   0.05353
     Eigenvalues ---    0.05368   0.05477   0.05629   0.05856   0.06348
     Eigenvalues ---    0.06389   0.06536   0.06617   0.06652   0.06737
     Eigenvalues ---    0.06827   0.07258   0.07348   0.07822   0.09028
     Eigenvalues ---    0.09379   0.09589   0.09709   0.10397   0.10486
     Eigenvalues ---    0.11667   0.14876   0.16315   0.16743   0.17566
     Eigenvalues ---    0.18049   0.18279   0.21080   0.21712   0.23735
     Eigenvalues ---    0.23775   0.24467   0.24948   0.25130   0.25599
     Eigenvalues ---    0.25742   0.25866   0.28492   0.30085   0.30257
     Eigenvalues ---    0.30767   0.31930   0.32086   0.33776   0.35475
     Eigenvalues ---    0.35652   0.35655   0.35732   0.35936   0.36020
     Eigenvalues ---    0.36244   0.36532   0.36636   0.36723   0.36727
     Eigenvalues ---    0.36930   0.37188   0.37266   0.40567   0.46544
     Eigenvalues ---    0.47595   0.51442   0.52594   0.55635   0.56006
     Eigenvalues ---    0.81735   0.91006
 Eigenvalue     1 is  -3.82D-04 should be greater than     0.000000 Eigenvector:
                         D100      D117       D96      D123       D98
   1                   -0.23281   0.22838  -0.22672   0.22602  -0.21106
                         D120      D101       D97       D99      D110
   1                    0.20886  -0.20735  -0.20127  -0.18561   0.18212
 RFO step:  Lambda=-4.39739818D-04 EMin=-3.82289881D-04
 Quintic linear search produced a step of  0.01501.
 Maximum step size (   0.050) exceeded in Quadratic search.
    -- Step size scaled by   0.541
 Iteration  1 RMS(Cart)=  0.04443894 RMS(Int)=  0.00055741
 Iteration  2 RMS(Cart)=  0.00105074 RMS(Int)=  0.00010991
 Iteration  3 RMS(Cart)=  0.00000081 RMS(Int)=  0.00010991
 ITry= 1 IFail=0 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91544  -0.00002   0.00000  -0.00001   0.00000   2.91543
    R2        2.92084  -0.00002   0.00000  -0.00024  -0.00024   2.92060
    R3        2.04860   0.00000   0.00000   0.00002   0.00002   2.04862
    R4        2.04846   0.00002   0.00000  -0.00004  -0.00004   2.04841
    R5        2.80288   0.00002   0.00000   0.00003   0.00003   2.80291
    R6        2.04518   0.00003   0.00000  -0.00003  -0.00003   2.04515
    R7        2.04632   0.00000   0.00000  -0.00008  -0.00008   2.04623
    R8        2.88778  -0.00008   0.00000  -0.00005  -0.00005   2.88773
    R9        2.04935  -0.00002   0.00000  -0.00011  -0.00010   2.04925
   R10        2.05335  -0.00007   0.00000  -0.00002  -0.00002   2.05333
   R11        2.78680   0.00004   0.00000  -0.00007  -0.00008   2.78672
   R12        2.84750   0.00002   0.00000  -0.00017  -0.00017   2.84733
   R13        2.05864  -0.00001   0.00000  -0.00013  -0.00013   2.05851
   R14        1.91447   0.00007   0.00000  -0.00046  -0.00046   1.91401
   R15        3.85438  -0.00001   0.00000   0.00026   0.00026   3.85464
   R16        2.28607   0.00006   0.00000  -0.00014  -0.00015   2.28592
   R17        2.48490  -0.00001   0.00000   0.00028   0.00028   2.48518
   R18        1.81288   0.00003   0.00000   0.00005   0.00005   1.81293
   R19        2.86941   0.00001   0.00000   0.00002   0.00011   2.86952
   R20        2.82864   0.00000   0.00000  -0.00190  -0.00193   2.82671
   R21        2.05057   0.00003   0.00000   0.00023   0.00023   2.05081
   R22        2.04552   0.00000   0.00000   0.00014   0.00014   2.04566
   R23        2.87958   0.00000   0.00000   0.00041   0.00051   2.88009
   R24        2.05392   0.00000   0.00000  -0.00007  -0.00007   2.05385
   R25        2.04881   0.00000   0.00000   0.00007   0.00007   2.04888
   R26        2.91542  -0.00001   0.00000   0.00056   0.00052   2.91593
   R27        2.04723  -0.00001   0.00000   0.00031   0.00031   2.04755
   R28        2.05358  -0.00001   0.00000   0.00003   0.00003   2.05361
   R29        2.83946   0.00003   0.00000  -0.00030  -0.00019   2.83927
   R30        2.80489   0.00000   0.00000   0.00008  -0.00009   2.80480
   R31        2.05337  -0.00002   0.00000   0.00092   0.00093   2.05429
   R32        2.30493   0.00015   0.00000   0.00021   0.00034   2.30528
   R33        2.46205   0.00002   0.00000  -0.00025  -0.00025   2.46180
   R34        1.90717   0.00001   0.00000   0.00014   0.00014   1.90731
   R35        3.92292   0.00000   0.00000   0.00160   0.00146   3.92438
   R36        3.79601  -0.00005   0.00000  -0.00372  -0.00370   3.79230
   R37        1.81536   0.00006   0.00000  -0.00031  -0.00031   1.81505
   R38        4.28134  -0.00001   0.00000   0.00113   0.00113   4.28248
    A1        1.84129  -0.00001   0.00000   0.00001   0.00001   1.84130
    A2        1.92725   0.00001   0.00000  -0.00024  -0.00024   1.92701
    A3        1.94189   0.00000   0.00000   0.00021   0.00021   1.94210
    A4        1.94483   0.00000   0.00000  -0.00025  -0.00025   1.94459
    A5        1.93011   0.00001   0.00000   0.00031   0.00031   1.93042
    A6        1.87940   0.00000   0.00000  -0.00003  -0.00003   1.87937
    A7        1.83813  -0.00001   0.00000   0.00032   0.00032   1.83846
    A8        1.98572  -0.00001   0.00000   0.00014   0.00014   1.98586
    A9        1.94940   0.00001   0.00000  -0.00010  -0.00010   1.94931
   A10        1.91270   0.00002   0.00000  -0.00058  -0.00058   1.91212
   A11        1.87539   0.00000   0.00000  -0.00007  -0.00007   1.87532
   A12        1.89860  -0.00001   0.00000   0.00025   0.00025   1.89885
   A13        1.78999   0.00005   0.00000  -0.00001  -0.00001   1.78998
   A14        1.95925  -0.00001   0.00000  -0.00012  -0.00012   1.95912
   A15        1.93385  -0.00001   0.00000   0.00002   0.00002   1.93387
   A16        1.95979  -0.00002   0.00000   0.00015   0.00015   1.95994
   A17        1.92953  -0.00002   0.00000   0.00000   0.00001   1.92954
   A18        1.89085   0.00002   0.00000  -0.00004  -0.00004   1.89081
   A19        1.82662  -0.00003   0.00000  -0.00028  -0.00028   1.82634
   A20        2.11074  -0.00002   0.00000  -0.00036  -0.00036   2.11038
   A21        1.91037  -0.00001   0.00000  -0.00004  -0.00004   1.91033
   A22        1.90281   0.00003   0.00000   0.00033   0.00032   1.90314
   A23        1.86160   0.00001   0.00000   0.00030   0.00030   1.86191
   A24        1.83928   0.00001   0.00000   0.00013   0.00014   1.83942
   A25        1.79397   0.00001   0.00000   0.00050   0.00050   1.79447
   A26        1.85644   0.00001   0.00000  -0.00054  -0.00054   1.85590
   A27        2.17720  -0.00006   0.00000  -0.00437  -0.00438   2.17282
   A28        1.85742  -0.00002   0.00000  -0.00053  -0.00053   1.85689
   A29        1.90918   0.00004   0.00000   0.00352   0.00353   1.91270
   A30        1.84882   0.00001   0.00000   0.00167   0.00167   1.85049
   A31        2.10559   0.00003   0.00000   0.00061   0.00060   2.10619
   A32        2.07896  -0.00002   0.00000  -0.00083  -0.00082   2.07814
   A33        2.09759  -0.00001   0.00000   0.00025   0.00025   2.09784
   A34        1.97780   0.00005   0.00000  -0.00045  -0.00044   1.97735
   A35        1.83133  -0.00001   0.00000  -0.00027  -0.00040   1.83093
   A36        1.93254   0.00000   0.00000   0.00122   0.00121   1.93374
   A37        1.99012   0.00001   0.00000  -0.00080  -0.00072   1.98940
   A38        1.90025   0.00003   0.00000   0.00018   0.00024   1.90049
   A39        1.91160  -0.00001   0.00000  -0.00016  -0.00013   1.91147
   A40        1.89573  -0.00002   0.00000  -0.00015  -0.00017   1.89556
   A41        1.78987   0.00000   0.00000   0.00042   0.00036   1.79023
   A42        1.92858   0.00000   0.00000  -0.00039  -0.00036   1.92822
   A43        1.95947   0.00000   0.00000   0.00014   0.00015   1.95962
   A44        1.92871   0.00000   0.00000   0.00126   0.00129   1.92999
   A45        1.96308   0.00000   0.00000  -0.00085  -0.00084   1.96224
   A46        1.89321  -0.00001   0.00000  -0.00050  -0.00052   1.89269
   A47        1.78904   0.00000   0.00000   0.00331   0.00318   1.79222
   A48        1.97821   0.00001   0.00000  -0.00108  -0.00101   1.97720
   A49        1.92493   0.00001   0.00000  -0.00143  -0.00142   1.92350
   A50        1.94852   0.00000   0.00000   0.00115   0.00118   1.94970
   A51        1.93075  -0.00002   0.00000  -0.00188  -0.00184   1.92892
   A52        1.89148   0.00000   0.00000  -0.00006  -0.00008   1.89141
   A53        1.98043  -0.00002   0.00000   0.00108   0.00125   1.98167
   A54        1.85912   0.00000   0.00000   0.00246   0.00237   1.86149
   A55        1.92353  -0.00001   0.00000   0.00363   0.00362   1.92715
   A56        1.90625   0.00001   0.00000  -0.00084  -0.00098   1.90527
   A57        1.88159   0.00002   0.00000  -0.00542  -0.00540   1.87620
   A58        1.91245   0.00000   0.00000  -0.00089  -0.00084   1.91160
   A59        2.12382  -0.00001   0.00000   0.00049   0.00024   2.12406
   A60        2.08744   0.00000   0.00001   0.00040   0.00053   2.08797
   A61        2.07191   0.00001  -0.00001  -0.00086  -0.00075   2.07116
   A62        1.87488   0.00000   0.00000  -0.00096  -0.00100   1.87388
   A63        1.89751   0.00000   0.00000  -0.00070  -0.00074   1.89677
   A64        2.00475   0.00002   0.00000   0.00817   0.00845   2.01319
   A65        1.87091   0.00000   0.00000  -0.00055  -0.00046   1.87045
   A66        1.94125   0.00000   0.00000   0.00031  -0.00002   1.94124
   A67        1.87000  -0.00003   0.00000  -0.00679  -0.00677   1.86323
   A68        2.03624  -0.00003   0.00000   0.00186   0.00138   2.03763
   A69        1.98968   0.00006   0.00000   0.00028   0.00029   1.98997
   A70        1.65896  -0.00003   0.00001  -0.00278  -0.00300   1.65596
   A71        1.64727   0.00001  -0.00001  -0.00443  -0.00472   1.64255
   A72        1.41622   0.00004   0.00000  -0.00055  -0.00036   1.41586
   A73        2.82516   0.00001   0.00000   0.02676   0.02666   2.85181
   A74        1.60245  -0.00004   0.00000  -0.00499  -0.00378   1.59867
   A75        3.07518   0.00001   0.00001  -0.00333  -0.00336   3.07182
   A76        2.98108   0.00007   0.00000   0.03133   0.03136   3.01244
    D1       -0.25309   0.00000   0.00000   0.00330   0.00330  -0.24979
    D2       -2.34807  -0.00001   0.00000   0.00372   0.00372  -2.34435
    D3        1.77732   0.00000   0.00000   0.00336   0.00336   1.78068
    D4       -2.35657   0.00000   0.00000   0.00372   0.00372  -2.35285
    D5        1.83163  -0.00001   0.00000   0.00415   0.00415   1.83578
    D6       -0.32616   0.00000   0.00000   0.00378   0.00378  -0.32237
    D7        1.84067   0.00000   0.00000   0.00379   0.00379   1.84446
    D8       -0.25431  -0.00001   0.00000   0.00421   0.00421  -0.25010
    D9       -2.41210   0.00000   0.00000   0.00385   0.00385  -2.40825
   D10       -0.21058  -0.00001   0.00000  -0.00290  -0.00290  -0.21348
   D11       -2.31773   0.00000   0.00000  -0.00302  -0.00302  -2.32074
   D12        1.84884  -0.00002   0.00000  -0.00289  -0.00289   1.84595
   D13        1.88134   0.00000   0.00000  -0.00332  -0.00332   1.87802
   D14       -0.22580   0.00001   0.00000  -0.00344  -0.00344  -0.22924
   D15       -2.34242  -0.00001   0.00000  -0.00331  -0.00331  -2.34574
   D16       -2.31208   0.00000   0.00000  -0.00332  -0.00332  -2.31540
   D17        1.86396   0.00001   0.00000  -0.00344  -0.00344   1.86052
   D18       -0.25266  -0.00001   0.00000  -0.00331  -0.00331  -0.25597
   D19        0.63457   0.00000   0.00000  -0.00229  -0.00229   0.63228
   D20       -1.31394   0.00001   0.00000  -0.00172  -0.00171  -1.31566
   D21        2.81391   0.00002   0.00000  -0.00005  -0.00006   2.81385
   D22        2.77713  -0.00001   0.00000  -0.00225  -0.00226   2.77488
   D23        0.82862   0.00000   0.00000  -0.00168  -0.00168   0.82694
   D24       -1.32671   0.00001   0.00000  -0.00002  -0.00002  -1.32673
   D25       -1.44583   0.00000   0.00000  -0.00231  -0.00231  -1.44815
   D26        2.88883   0.00000   0.00000  -0.00174  -0.00173   2.88710
   D27        0.73351   0.00002   0.00000  -0.00008  -0.00008   0.73343
   D28        0.61001   0.00000   0.00000   0.00149   0.00149   0.61149
   D29        2.76264   0.00000   0.00000   0.00143   0.00143   2.76407
   D30       -1.37964   0.00000   0.00000   0.00130   0.00130  -1.37835
   D31        2.71678   0.00000   0.00000   0.00141   0.00141   2.71819
   D32       -1.41378   0.00000   0.00000   0.00136   0.00135  -1.41242
   D33        0.72713   0.00000   0.00000   0.00122   0.00122   0.72835
   D34       -1.45247   0.00000   0.00000   0.00147   0.00147  -1.45100
   D35        0.70016   0.00000   0.00000   0.00141   0.00141   0.70157
   D36        2.84107   0.00000   0.00000   0.00128   0.00128   2.84234
   D37       -0.78383   0.00001   0.00000   0.00054   0.00054  -0.78329
   D38        1.16396   0.00002   0.00000  -0.00005  -0.00005   1.16392
   D39       -3.12919   0.00005   0.00000   0.00331   0.00331  -3.12588
   D40       -3.06518   0.00003   0.00000   0.00096   0.00096  -3.06422
   D41       -1.11739   0.00005   0.00000   0.00038   0.00038  -1.11701
   D42        0.87264   0.00008   0.00000   0.00374   0.00374   0.87638
   D43        1.23996  -0.00001   0.00000   0.00050   0.00050   1.24046
   D44       -3.09543   0.00001   0.00000  -0.00008  -0.00008  -3.09552
   D45       -1.10540   0.00004   0.00000   0.00327   0.00328  -1.10213
   D46       -2.54249  -0.00002   0.00000  -0.00031  -0.00030  -2.54280
   D47        0.64808  -0.00002   0.00000  -0.00104  -0.00104   0.64704
   D48       -0.42637  -0.00005   0.00000  -0.00068  -0.00067  -0.42704
   D49        2.76420  -0.00005   0.00000  -0.00141  -0.00141   2.76279
   D50        1.56624  -0.00001   0.00000  -0.00011  -0.00011   1.56613
   D51       -1.52637  -0.00001   0.00000  -0.00085  -0.00085  -1.52722
   D52        1.89275   0.00004   0.00000   0.02514   0.02498   1.91773
   D53       -0.97830   0.00004   0.00000  -0.00186  -0.00169  -0.97999
   D54       -2.26148   0.00004   0.00000   0.02583   0.02566  -2.23582
   D55        1.15065   0.00004   0.00000  -0.00117  -0.00101   1.14964
   D56       -0.26590   0.00005   0.00000   0.02774   0.02758  -0.23832
   D57       -3.13695   0.00005   0.00000   0.00074   0.00091  -3.13604
   D58       -0.06071  -0.00004   0.00000   0.00151   0.00151  -0.05920
   D59        3.12963  -0.00005   0.00000   0.00077   0.00077   3.13040
   D60        0.65402   0.00000   0.00000   0.00472   0.00474   0.65876
   D61       -1.40200   0.00000   0.00000   0.00321   0.00322  -1.39878
   D62        2.76512   0.00001   0.00000   0.00404   0.00403   2.76915
   D63       -1.39351  -0.00002   0.00000   0.00405   0.00408  -1.38942
   D64        2.83366  -0.00003   0.00000   0.00254   0.00256   2.83622
   D65        0.71760  -0.00002   0.00000   0.00336   0.00337   0.72098
   D66        2.74561  -0.00001   0.00000   0.00390   0.00391   2.74952
   D67        0.68959  -0.00001   0.00000   0.00239   0.00239   0.69198
   D68       -1.42647   0.00000   0.00000   0.00321   0.00320  -1.42327
   D69       -0.36747  -0.00001   0.00000  -0.01994  -0.01997  -0.38744
   D70        1.65169   0.00000   0.00000  -0.02145  -0.02141   1.63028
   D71       -2.53704  -0.00002   0.00000  -0.02529  -0.02509  -2.56213
   D72        1.70197   0.00000   0.00000  -0.01857  -0.01866   1.68331
   D73       -2.56206   0.00000   0.00000  -0.02008  -0.02010  -2.58216
   D74       -0.46761  -0.00002   0.00000  -0.02392  -0.02378  -0.49139
   D75       -2.51063  -0.00001   0.00000  -0.01874  -0.01880  -2.52944
   D76       -0.49148  -0.00001   0.00000  -0.02024  -0.02024  -0.51172
   D77        1.60298  -0.00003   0.00000  -0.02408  -0.02392   1.57905
   D78       -0.67781   0.00000   0.00000   0.01175   0.01174  -0.66607
   D79       -2.78049   0.00000   0.00000   0.00883   0.00883  -2.77166
   D80        1.37849  -0.00001   0.00000   0.01071   0.01068   1.38917
   D81        1.37812   0.00000   0.00000   0.01210   0.01209   1.39021
   D82       -0.72456   0.00000   0.00000   0.00918   0.00918  -0.71538
   D83       -2.84877  -0.00001   0.00000   0.01106   0.01104  -2.83773
   D84       -2.78643   0.00000   0.00000   0.01176   0.01177  -2.77467
   D85        1.39407   0.00000   0.00000   0.00884   0.00886   1.40293
   D86       -0.73013  -0.00002   0.00000   0.01072   0.01071  -0.71942
   D87        2.56171   0.00000   0.00000  -0.02231  -0.02245   2.53925
   D88        0.46370   0.00000   0.00000  -0.02358  -0.02358   0.44013
   D89       -1.60954   0.00000   0.00000  -0.02592  -0.02593  -1.63547
   D90       -1.59839   0.00000   0.00000  -0.02102  -0.02113  -1.61952
   D91        2.58679   0.00000   0.00000  -0.02229  -0.02226   2.56453
   D92        0.51354   0.00001   0.00000  -0.02462  -0.02461   0.48894
   D93        0.50954  -0.00001   0.00000  -0.02161  -0.02170   0.48784
   D94       -1.58846  -0.00001   0.00000  -0.02287  -0.02282  -1.61128
   D95        2.62148   0.00000   0.00000  -0.02521  -0.02517   2.59631
   D96       -2.03822  -0.00005   0.00000  -0.05261  -0.05250  -2.09072
   D97        1.09648  -0.00006   0.00000  -0.04698  -0.04690   1.04958
   D98        0.03285  -0.00006   0.00000  -0.04939  -0.04940  -0.01655
   D99       -3.11564  -0.00007   0.00000  -0.04376  -0.04379   3.12375
   D100       2.10961  -0.00004   0.00000  -0.05406  -0.05404   2.05557
   D101      -1.03888  -0.00005   0.00000  -0.04842  -0.04844  -1.08731
   D102      -0.06305   0.00001   0.00000   0.02702   0.02703  -0.03602
   D103      -2.09973   0.00001   0.00000   0.02859   0.02863  -2.07111
   D104       2.14455   0.00004   0.00000   0.03691   0.03704   2.18158
   D105      -2.20826   0.00003   0.00000   0.02470   0.02466  -2.18360
   D106       2.03825   0.00003   0.00000   0.02627   0.02625   2.06450
   D107      -0.00066   0.00006   0.00000   0.03460   0.03466   0.03400
   D108       2.01744   0.00000   0.00000   0.03227   0.03224   2.04968
   D109      -0.01925   0.00000   0.00000   0.03385   0.03384   0.01459
   D110      -2.05815   0.00003   0.00000   0.04217   0.04225  -2.01590
   D111      -0.04959   0.00002   0.00000   0.03825   0.03824  -0.01135
   D112       3.09884   0.00003   0.00000   0.03267   0.03269   3.13153
   D113       0.03264  -0.00007   0.00000  -0.02611  -0.02610   0.00654
   D114      -3.11565  -0.00008   0.00000  -0.02064  -0.02066  -3.13631
   D115      -1.18438   0.00005   0.00000   0.02101   0.02090  -1.16348
   D116       2.11773  -0.00002   0.00000  -0.01032  -0.01047   2.10727
   D117       0.92910   0.00000   0.00000   0.04635   0.04645   0.97555
   D118       2.96469   0.00002   0.00000   0.01590   0.01585   2.98054
   D119      -0.01639  -0.00004   0.00000  -0.01543  -0.01551  -0.03190
   D120      -1.20502  -0.00002   0.00000   0.04123   0.04140  -1.16362
   D121       0.92523   0.00004   0.00000   0.02041   0.02039   0.94562
   D122      -2.05585  -0.00003   0.00000  -0.01092  -0.01097  -2.06682
   D123       3.03870  -0.00001   0.00000   0.04575   0.04594   3.08465
   D124       0.03632   0.00001   0.00000  -0.01164  -0.01158   0.02474
   D125       2.88486   0.00003   0.00000   0.01995   0.01976   2.90462
         Item               Value     Threshold  Converged?
 Maximum Force            0.000153     0.000450     YES
 RMS     Force            0.000028     0.000300     YES
 Maximum Displacement     0.273606     0.001800     NO 
 RMS     Displacement     0.044748     0.001200     NO 
 Predicted change in Energy=-4.740716D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Mar 27 23:33:47 2022, MaxMem=  1073741824 cpu:        14.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.601241    1.853628   -0.692220
      2          6           0       -2.188478    1.555964   -1.235977
      3          6           0       -3.787502    0.905964    0.514371
      4          1           0       -4.347061    1.671336   -1.457565
      5          1           0       -3.693504    2.888292   -0.382454
      6          6           0       -2.611302   -0.058002    0.364433
      7          1           0       -4.743718    0.395004    0.491391
      8          1           0       -3.715005    1.453652    1.450014
      9          7           0       -1.516073    0.770927   -0.172220
     10          1           0       -1.608360    2.443491   -1.452803
     11          1           0       -2.223601    0.936662   -2.123520
     12          1           0       -1.272489    1.429919    0.557346
     13          6           0       -2.100057   -0.844765    1.543375
     14          1           0       -2.844932   -0.799507   -0.398586
     15          8           0       -0.921879   -1.095761    1.653704
     16          8           0       -2.959737   -1.304156    2.426209
     17          1           0       -3.864236   -1.037895    2.249117
     18          6           0        1.655256    2.204123   -0.013098
     19          6           0        3.086621    2.551450    0.356171
     20          6           0        3.792654    1.204936    0.250171
     21          1           0        3.135703    2.929496    1.373969
     22          1           0        3.513213    3.295544   -0.307065
     23          6           0        2.739219    0.225094    0.808002
     24          1           0        4.718041    1.161116    0.812079
     25          1           0        4.012137    0.976959   -0.789455
     26          6           0        2.752092   -1.117589    0.133853
     27          7           0        1.414458    0.861566    0.600960
     28          1           0        1.543856    2.123213   -1.089570
     29          1           0        0.921776    2.908441    0.358092
     30          1           0        2.900565    0.059103    1.870154
     31          1           0        1.001099    0.992460    1.512385
     32          8           0        1.774303   -1.548907   -0.454404
     33          8           0        3.830840   -1.846959    0.171611
     34          1           0        4.557300   -1.445714    0.655122
     35         29           0        0.138755   -0.386074   -0.461406
     36         17           0       -0.817566   -1.632007   -2.095027
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542782   0.000000
     3  C    1.545516   2.458271   0.000000
     4  H    1.084082   2.172992   2.188020   0.000000
     5  H    1.083972   2.183736   2.177786   1.750424   0.000000
     6  C    2.398087   2.311921   1.528122   3.053383   3.226398
     7  H    2.198584   3.295585   1.084416   2.363216   2.843068
     8  H    2.182221   3.091165   1.086575   2.983438   2.327357
     9  N    2.406359   1.483236   2.376769   3.236872   3.044443
    10  H    2.213143   1.082245   3.313974   2.845476   2.385649
    11  H    2.187999   1.082821   3.066790   2.343571   3.000130
    12  H    2.676571   2.017655   2.569371   3.683904   2.978488
    13  C    3.812186   3.673706   2.640336   4.515023   4.492617
    14  H    2.774410   2.584647   2.151874   3.079431   3.784204
    15  O    4.623984   4.121428   3.676517   5.391539   5.263128
    16  O    4.484163   4.710279   3.037260   5.085462   5.099374
    17  H    4.132981   4.656410   2.606496   4.616551   4.729615
    18  C    5.311761   4.085319   5.620236   6.196625   5.404974
    19  C    6.805407   5.599338   7.070093   7.702199   6.828552
    20  C    7.481883   6.172989   7.590649   8.329997   7.699121
    21  H    7.128326   6.086486   7.263908   8.098908   7.051580
    22  H    7.269313   6.033100   7.725625   8.108367   7.218608
    23  C    6.715967   5.498296   6.568705   7.578903   7.063266
    24  H    8.482508   7.214599   8.514575   9.358830   8.669725
    25  H    7.664302   6.243577   7.908184   8.414554   7.949575
    26  C    7.062249   5.782175   6.856081   7.791578   7.606534
    27  N    5.273873   4.103373   5.202870   6.171577   5.582651
    28  H    5.167454   3.778031   5.698921   5.919672   5.339972
    29  H    4.761666   3.747523   5.119730   5.708563   4.674358
    30  H    7.215231   6.147113   6.876450   8.136406   7.520659
    31  H    5.175271   4.247874   4.892261   6.155023   5.405913
    32  O    6.366339   5.094576   6.156183   6.989091   7.042075
    33  O    8.347238   7.056442   8.107725   9.050453   8.907601
    34  H    8.902965   7.621801   8.670982   9.667839   9.377417
    35  Cu   4.365444   3.128495   4.246999   5.034661   5.041221
    36  Cl   4.676148   3.574985   4.697954   4.876040   5.624680
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.183696   0.000000
     8  H    2.163734   1.760097   0.000000
     9  N    1.474669   3.316533   2.816569   0.000000
    10  H    3.250494   4.219794   3.720764   2.108525   0.000000
    11  H    2.707320   3.671804   3.906624   2.082218   1.760374
    12  H    2.010857   3.622821   2.600636   1.012853   2.276146
    13  C    1.506742   3.103650   2.810605   2.427914   4.475654
    14  H    1.089317   2.413360   3.041559   2.069631   3.627330
    15  O    2.365019   4.263778   3.787156   2.677982   4.758986
    16  O    2.434178   3.132611   3.021406   3.625185   5.560379
    17  H    2.466185   2.432342   2.620809   3.827346   5.559968
    18  C    4.843888   6.668904   5.616370   3.483776   3.575085
    19  C    6.267027   8.122976   6.975942   4.963290   5.032582
    20  C    6.528301   8.578101   7.606999   5.343160   5.796989
    21  H    6.555332   8.323933   7.008288   5.356224   5.543733
    22  H    7.014760   8.787922   7.663356   5.628995   5.316880
    23  C    5.376334   7.491559   6.601405   4.400713   5.379030
    24  H    7.443514   9.498139   8.462199   6.323391   6.840872
    25  H    6.802393   8.868158   8.059230   5.566375   5.846429
    26  C    5.471918   7.655255   7.082860   4.677329   5.849129
    27  N    4.136217   6.176797   5.232863   3.032167   3.982193
    28  H    4.912958   6.709674   5.878216   3.468915   3.189197
    29  H    4.613292   6.199432   4.980808   3.285316   3.145966
    30  H    5.715032   7.774888   6.773999   4.917792   6.087509
    31  H    3.933282   5.865348   4.739012   3.036961   4.207982
    32  O    4.703916   6.867162   6.540235   4.035819   5.327143
    33  O    6.688703   8.868580   8.334755   5.963307   7.115588
    34  H    7.307469   9.482826   8.801660   6.517964   7.588454
    35  Cu   2.890062   5.035518   4.678631   2.039788   3.470117
    36  Cl   3.426941   5.119863   5.521210   3.155818   4.200892
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.887033   0.000000
    13  C    4.078586   2.613678   0.000000
    14  H    2.525022   2.890800   2.080408   0.000000
    15  O    4.482482   2.775605   1.209659   2.828037   0.000000
    16  O    5.124763   3.716802   1.315099   2.871814   2.189305
    17  H    5.070554   3.958452   1.909895   2.847129   3.002554
    18  C    4.594112   3.081637   5.081407   5.424213   4.506560
    19  C    6.079051   4.505567   6.312318   6.854333   5.572594
    20  C    6.473152   5.079433   6.371632   6.963923   5.430463
    21  H    6.702683   4.727341   6.456542   7.267421   5.722317
    22  H    6.463348   5.208714   7.216307   7.563321   6.542034
    23  C    5.807730   4.196216   5.010386   5.804171   3.982902
    24  H    7.540193   6.001965   7.144565   7.906220   6.132742
    25  H    6.376972   5.472322   6.791148   7.094223   5.883001
    26  C    5.837225   4.781881   5.060092   5.631282   3.975988
    27  N    4.545757   2.746745   4.018897   4.679814   3.224573
    28  H    4.082975   3.335384   5.386965   5.318008   4.895629
    29  H    4.465389   2.653399   4.962150   5.339432   4.594704
    30  H    6.555656   4.584428   5.092150   6.236596   3.998955
    31  H    4.860207   2.504530   3.604654   4.653484   2.842268
    32  O    4.994721   4.379495   4.415609   4.679962   3.452369
    33  O    7.047867   6.077062   6.169414   6.781461   5.034803
    34  H    7.705660   6.501174   6.743185   7.504727   5.580416
    35  Cu   3.176945   2.515411   3.040037   3.012849   2.470281
    36  Cl   2.928448   4.076448   3.937321   2.771494   3.788327
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959362   0.000000
    18  C    6.289387   6.789188   0.000000
    19  C    7.463859   8.048667   1.518487   0.000000
    20  C    7.524989   8.225207   2.374059   1.524079   0.000000
    21  H    7.495692   8.093529   2.154494   1.086849   2.160698
    22  H    8.398041   8.929698   2.174769   1.084223   2.181568
    23  C    6.118439   6.875868   2.401195   2.395156   1.543046
    24  H    8.223822   8.975310   3.339077   2.191441   1.083514
    25  H    8.009432   8.679274   2.768312   2.155937   1.086724
    26  C    6.157490   6.946689   3.501201   3.690959   2.547630
    27  N    5.211091   5.847134   1.495831   2.389928   2.428327
    28  H    6.662575   7.098372   1.085241   2.157238   2.774027
    29  H    6.090092   6.485017   1.082515   2.194083   3.339987
    30  H    6.042418   6.863640   3.114249   2.922081   2.175569
    31  H    4.668805   5.323213   2.055029   2.848978   3.071010
    32  O    5.546978   6.274016   3.780761   4.380883   3.486233
    33  O    7.175638   8.011542   4.602016   4.464743   3.053145
    34  H    7.724159   8.580758   4.710594   4.269613   2.788300
    35  Cu   4.333803   4.878088   3.034777   4.241154   4.048287
    36  Cl   5.013776   5.339171   5.016489   6.225139   5.899349
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.761357   0.000000
    23  C    2.791292   3.357097   0.000000
    24  H    2.438582   2.694416   2.189039   0.000000
    25  H    3.043180   2.420220   2.176577   1.759866   0.000000
    26  C    4.250169   4.499939   1.502477   3.085035   2.612918
    27  N    2.799386   3.339690   1.484235   3.323847   2.948645
    28  H    3.041890   2.421785   2.938116   3.823264   2.737951
    29  H    2.435964   2.703299   3.271982   4.203674   3.820709
    30  H    2.922439   3.948439   1.087085   2.374273   3.025157
    31  H    2.885792   3.863328   2.026343   3.786097   3.790126
    32  O    5.025182   5.149196   2.381556   4.196880   3.391188
    33  O    4.974275   5.174491   2.426939   3.200913   2.988483
    34  H    4.656194   4.949288   2.473943   2.616493   2.872865
    35  Cu   4.831491   4.996508   2.957589   4.998542   4.119291
    36  Cl   6.962010   6.799501   4.952486   6.848047   5.642451
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.434031   0.000000
    28  H    3.668704   2.113383   0.000000
    29  H    4.428234   2.119297   1.760480   0.000000
    30  H    2.102709   2.112656   3.855019   3.784266   0.000000
    31  H    3.068979   1.009304   2.888486   2.238229   2.146422
    32  O    1.219899   2.655873   3.733765   4.610304   3.042652
    33  O    1.302730   3.655045   4.752172   5.577747   2.717265
    34  H    1.907398   3.899222   4.986185   5.680135   2.546674
    35  Cu   2.778305   2.076691   2.943708   3.484039   3.641696
    36  Cl   4.239692   4.297462   4.548509   5.445986   5.692716
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.305246   0.000000
    33  O    4.226986   2.170271   0.000000
    34  H    4.396153   2.997795   0.960482   0.000000
    35  Cu   2.557312   2.006800   4.020745   4.678998   0.000000
    36  Cl   4.817551   3.068605   5.176054   6.040465   2.266190
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 9.19D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.602186    1.797173    0.821378
      2          6           0        2.186707    1.469588    1.340302
      3          6           0        3.789677    0.928737   -0.443250
      4          1           0        4.344866    1.563488    1.575732
      5          1           0        3.698600    2.849365    0.579317
      6          6           0        2.610090   -0.039111   -0.359566
      7          1           0        4.744272    0.414289   -0.450251
      8          1           0        3.721986    1.535879   -1.341828
      9          7           0        1.515547    0.756982    0.225975
     10          1           0        1.608526    2.343137    1.612102
     11          1           0        2.216972    0.794206    2.186141
     12          1           0        1.276407    1.462450   -0.460319
     13          6           0        2.100472   -0.746527   -1.588437
     14          1           0        2.838914   -0.829046    0.354754
     15          8           0        0.921926   -0.986094   -1.718475
     16          8           0        2.961747   -1.150762   -2.496338
     17          1           0        3.866437   -0.899388   -2.299561
     18          6           0       -1.650911    2.207640    0.149588
     19          6           0       -3.079971    2.582664   -0.201047
     20          6           0       -3.790396    1.234392   -0.184399
     21          1           0       -3.124480    3.025744   -1.192480
     22          1           0       -3.506566    3.283785    0.507462
     23          6           0       -2.738028    0.289202   -0.800943
     24          1           0       -4.714007    1.229890   -0.750902
     25          1           0       -4.014074    0.940522    0.837647
     26          6           0       -2.757208   -1.094129   -0.214884
     27          7           0       -1.412070    0.906730   -0.549054
     28          1           0       -1.543392    2.057090    1.218943
     29          1           0       -0.914071    2.932078   -0.173048
     30          1           0       -2.896283    0.192603   -1.872100
     31          1           0       -0.995244    1.094826   -1.448815
     32          8           0       -1.782711   -1.565641    0.347420
     33          8           0       -3.838007   -1.816075   -0.303055
     34          1           0       -4.561622   -1.382139   -0.761974
     35         29           0       -0.143714   -0.410943    0.434640
     36         17           0        0.803339   -1.762743    1.987490
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5115181      0.2353536      0.2175817
 Leave Link  202 at Sun Mar 27 23:33:47 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2157.9623970126 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2577
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.54D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     186
 GePol: Fraction of low-weight points (<1% of avg)   =       7.22%
 GePol: Cavity surface area                          =    339.243 Ang**2
 GePol: Cavity volume                                =    369.649 Ang**3
 Leave Link  301 at Sun Mar 27 23:33:48 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.31D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  2.21D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   481   481   481   481   481 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Sun Mar 27 23:33:52 2022, MaxMem=  1073741824 cpu:        12.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Mar 27 23:33:52 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-3315.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999389   -0.034915   -0.000665    0.001103 Ang=  -4.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84856421704    
 Leave Link  401 at Sun Mar 27 23:34:45 2022, MaxMem=  1073741824 cpu:       155.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19922787.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   2557.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.08D-15 for   2342    624.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for   2557.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.33D-11 for   2025   2022.
 E= -2902.31334566071    
 DIIS: error= 5.31D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.31334566071     IErMin= 1 ErrMin= 5.31D-03
 ErrMax= 5.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-02 BMatP= 8.54D-02
 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.31D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.484 Goal=   None    Shift=    0.000
 Gap=     0.485 Goal=   None    Shift=    0.000
 GapD=    0.484 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.16D-03 MaxDP=6.74D-01              OVMax= 1.22D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.97D-03    CP:  1.02D+00
 E= -2902.31946147288     Delta-E=       -0.006115812174 Rises=F Damp=F
 DIIS: error= 2.20D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31946147288     IErMin= 2 ErrMin= 2.20D-04
 ErrMax= 2.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-04 BMatP= 8.54D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03
 Coeff-Com: -0.187D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.186D-01 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.12D-04 MaxDP=3.77D-02 DE=-6.12D-03 OVMax= 3.68D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.72D-04    CP:  1.02D+00  1.04D+00
 E= -2902.31968740602     Delta-E=       -0.000225933142 Rises=F Damp=F
 DIIS: error= 1.00D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.31968740602     IErMin= 3 ErrMin= 1.00D-04
 ErrMax= 1.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 4.31D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03
 Coeff-Com: -0.749D-02 0.214D+00 0.793D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.748D-02 0.214D+00 0.793D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.61D-04 MaxDP=5.72D-02 DE=-2.26D-04 OVMax= 1.50D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.29D-04    CP:  1.02D+00  1.08D+00  6.56D-01
 E= -2902.31970315235     Delta-E=       -0.000015746326 Rises=F Damp=F
 DIIS: error= 8.11D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31970315235     IErMin= 4 ErrMin= 8.11D-05
 ErrMax= 8.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-05 BMatP= 1.07D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.722D-04-0.126D+00 0.494D+00 0.632D+00
 Coeff:      0.722D-04-0.126D+00 0.494D+00 0.632D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=2.62D-02 DE=-1.57D-05 OVMax= 9.49D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.61D-05    CP:  1.02D+00  1.06D+00  9.63D-01  5.74D-01
 E= -2902.31971716943     Delta-E=       -0.000014017081 Rises=F Damp=F
 DIIS: error= 1.91D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31971716943     IErMin= 5 ErrMin= 1.91D-05
 ErrMax= 1.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 8.28D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-03-0.705D-01 0.212D+00 0.306D+00 0.552D+00
 Coeff:      0.316D-03-0.705D-01 0.212D+00 0.306D+00 0.552D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.90D-05 MaxDP=4.12D-03 DE=-1.40D-05 OVMax= 1.95D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.72D-06    CP:  1.02D+00  1.07D+00  9.22D-01  6.83D-01  7.40D-01
 E= -2902.31971784984     Delta-E=       -0.000000680412 Rises=F Damp=F
 DIIS: error= 7.19D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31971784984     IErMin= 6 ErrMin= 7.19D-06
 ErrMax= 7.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-07 BMatP= 3.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.968D-04 0.363D-02-0.388D-01-0.388D-01 0.205D+00 0.868D+00
 Coeff:      0.968D-04 0.363D-02-0.388D-01-0.388D-01 0.205D+00 0.868D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=1.94D-03 DE=-6.80D-07 OVMax= 2.90D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.11D-06    CP:  1.02D+00  1.06D+00  9.55D-01  6.53D-01  9.15D-01
                    CP:  1.02D+00
 E= -2902.31971816113     Delta-E=       -0.000000311291 Rises=F Damp=F
 DIIS: error= 7.07D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31971816113     IErMin= 7 ErrMin= 7.07D-06
 ErrMax= 7.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 4.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-04 0.182D-01-0.670D-01-0.892D-01-0.269D-01 0.420D+00
 Coeff-Com:  0.745D+00
 Coeff:     -0.261D-04 0.182D-01-0.670D-01-0.892D-01-0.269D-01 0.420D+00
 Coeff:      0.745D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.78D-06 MaxDP=1.05D-03 DE=-3.11D-07 OVMax= 2.44D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.64D-06    CP:  1.02D+00  1.06D+00  9.45D-01  6.65D-01  9.53D-01
                    CP:  1.37D+00  1.17D+00
 E= -2902.31971831870     Delta-E=       -0.000000157566 Rises=F Damp=F
 DIIS: error= 5.40D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31971831870     IErMin= 8 ErrMin= 5.40D-06
 ErrMax= 5.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-08 BMatP= 1.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.264D-04 0.311D-02-0.514D-02-0.101D-01-0.480D-01-0.105D+00
 Coeff-Com:  0.146D+00 0.102D+01
 Coeff:     -0.264D-04 0.311D-02-0.514D-02-0.101D-01-0.480D-01-0.105D+00
 Coeff:      0.146D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.97D-06 MaxDP=1.65D-03 DE=-1.58D-07 OVMax= 2.67D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.08D-06    CP:  1.02D+00  1.06D+00  9.36D-01  6.70D-01  9.85D-01
                    CP:  1.56D+00  1.52D+00  2.07D+00
 E= -2902.31971844043     Delta-E=       -0.000000121728 Rises=F Damp=F
 DIIS: error= 4.62D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31971844043     IErMin= 9 ErrMin= 4.62D-06
 ErrMax= 4.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 6.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04-0.126D-01 0.464D-01 0.610D-01 0.203D-01-0.306D+00
 Coeff-Com: -0.510D+00 0.460D-01 0.166D+01
 Coeff:      0.176D-04-0.126D-01 0.464D-01 0.610D-01 0.203D-01-0.306D+00
 Coeff:     -0.510D+00 0.460D-01 0.166D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.01D-06 MaxDP=1.81D-03 DE=-1.22D-07 OVMax= 4.81D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.18D-06    CP:  1.02D+00  1.06D+00  9.27D-01  6.77D-01  1.02D+00
                    CP:  1.89D+00  2.12D+00  3.00D+00  1.88D+00
 E= -2902.31971860843     Delta-E=       -0.000000168005 Rises=F Damp=F
 DIIS: error= 3.08D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31971860843     IErMin=10 ErrMin= 3.08D-06
 ErrMax= 3.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 4.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-04-0.966D-02 0.283D-01 0.407D-01 0.611D-01-0.487D-01
 Coeff-Com: -0.401D+00-0.996D+00 0.817D+00 0.151D+01
 Coeff:      0.373D-04-0.966D-02 0.283D-01 0.407D-01 0.611D-01-0.487D-01
 Coeff:     -0.401D+00-0.996D+00 0.817D+00 0.151D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=2.74D-03 DE=-1.68D-07 OVMax= 6.60D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.47D-06    CP:  1.02D+00  1.07D+00  9.15D-01  6.88D-01  1.05D+00
                    CP:  2.31D+00  2.94D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2902.31971873741     Delta-E=       -0.000000128976 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31971873741     IErMin=11 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 2.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.258D-06 0.305D-02-0.126D-01-0.154D-01 0.122D-02 0.111D+00
 Coeff-Com:  0.118D+00-0.173D+00-0.538D+00 0.282D+00 0.122D+01
 Coeff:      0.258D-06 0.305D-02-0.126D-01-0.154D-01 0.122D-02 0.111D+00
 Coeff:      0.118D+00-0.173D+00-0.538D+00 0.282D+00 0.122D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.66D-06 MaxDP=1.62D-03 DE=-1.29D-07 OVMax= 3.17D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.82D-06    CP:  1.02D+00  1.07D+00  9.06D-01  6.97D-01  1.08D+00
                    CP:  2.51D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00
 E= -2902.31971875678     Delta-E=       -0.000000019376 Rises=F Damp=F
 DIIS: error= 5.52D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31971875678     IErMin=12 ErrMin= 5.52D-07
 ErrMax= 5.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 4.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-05 0.159D-02-0.569D-02-0.728D-02-0.466D-02 0.350D-01
 Coeff-Com:  0.609D-01 0.262D-01-0.212D+00-0.290D-01 0.349D+00 0.786D+00
 Coeff:     -0.266D-05 0.159D-02-0.569D-02-0.728D-02-0.466D-02 0.350D-01
 Coeff:      0.609D-01 0.262D-01-0.212D+00-0.290D-01 0.349D+00 0.786D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.43D-07 MaxDP=3.56D-05 DE=-1.94D-08 OVMax= 2.38D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.69D-07    CP:  1.02D+00  1.07D+00  9.06D-01  6.98D-01  1.08D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  1.07D+00
 E= -2902.31971875731     Delta-E=       -0.000000000526 Rises=F Damp=F
 DIIS: error= 5.03D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31971875731     IErMin=13 ErrMin= 5.03D-07
 ErrMax= 5.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 4.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-05 0.266D-04 0.224D-03 0.175D-03-0.213D-02-0.752D-02
 Coeff-Com:  0.589D-04 0.434D-01 0.176D-01-0.603D-01-0.924D-01 0.276D+00
 Coeff-Com:  0.825D+00
 Coeff:     -0.102D-05 0.266D-04 0.224D-03 0.175D-03-0.213D-02-0.752D-02
 Coeff:      0.589D-04 0.434D-01 0.176D-01-0.603D-01-0.924D-01 0.276D+00
 Coeff:      0.825D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.76D-07 MaxDP=4.40D-05 DE=-5.26D-10 OVMax= 1.05D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.04D-07    CP:  1.02D+00  1.07D+00  9.06D-01  6.98D-01  1.08D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.10D+00  1.14D+00
 E= -2902.31971875755     Delta-E=       -0.000000000240 Rises=F Damp=F
 DIIS: error= 4.32D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31971875755     IErMin=14 ErrMin= 4.32D-07
 ErrMax= 4.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 2.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-05-0.779D-03 0.284D-02 0.364D-02 0.175D-02-0.187D-01
 Coeff-Com: -0.304D-01-0.851D-03 0.107D+00 0.647D-03-0.197D+00-0.316D+00
 Coeff-Com:  0.221D+00 0.123D+01
 Coeff:      0.106D-05-0.779D-03 0.284D-02 0.364D-02 0.175D-02-0.187D-01
 Coeff:     -0.304D-01-0.851D-03 0.107D+00 0.647D-03-0.197D+00-0.316D+00
 Coeff:      0.221D+00 0.123D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.56D-07 MaxDP=9.36D-05 DE=-2.40D-10 OVMax= 1.34D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.02D+00  1.07D+00  9.06D-01  6.99D-01  1.08D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.11D+00  1.17D+00  2.12D+00
 E= -2902.31971875799     Delta-E=       -0.000000000444 Rises=F Damp=F
 DIIS: error= 3.48D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31971875799     IErMin=15 ErrMin= 3.48D-07
 ErrMax= 3.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-11 BMatP= 1.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-05-0.248D-03 0.632D-03 0.898D-03 0.245D-02 0.112D-02
 Coeff-Com: -0.900D-02-0.376D-01 0.162D-01 0.532D-01 0.164D-01-0.329D+00
 Coeff-Com: -0.620D+00 0.380D+00 0.152D+01
 Coeff:      0.114D-05-0.248D-03 0.632D-03 0.898D-03 0.245D-02 0.112D-02
 Coeff:     -0.900D-02-0.376D-01 0.162D-01 0.532D-01 0.164D-01-0.329D+00
 Coeff:     -0.620D+00 0.380D+00 0.152D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.17D-07 MaxDP=1.37D-04 DE=-4.44D-10 OVMax= 1.90D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.02D+00  1.07D+00  9.05D-01  6.99D-01  1.08D+00
                    CP:  2.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  1.13D+00  1.24D+00  3.00D+00  2.37D+00
 E= -2902.31971875839     Delta-E=       -0.000000000400 Rises=F Damp=F
 DIIS: error= 2.25D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31971875839     IErMin=16 ErrMin= 2.25D-07
 ErrMax= 2.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 9.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.601D-06 0.667D-03-0.251D-02-0.326D-02-0.418D-03 0.178D-01
 Coeff-Com:  0.265D-01-0.147D-01-0.973D-01 0.215D-01 0.198D+00 0.180D+00
 Coeff-Com: -0.446D+00-0.106D+01 0.578D+00 0.160D+01
 Coeff:     -0.601D-06 0.667D-03-0.251D-02-0.326D-02-0.418D-03 0.178D-01
 Coeff:      0.265D-01-0.147D-01-0.973D-01 0.215D-01 0.198D+00 0.180D+00
 Coeff:     -0.446D+00-0.106D+01 0.578D+00 0.160D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.41D-07 MaxDP=1.56D-04 DE=-4.00D-10 OVMax= 2.35D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.02D+00  1.07D+00  9.05D-01  7.00D-01  1.08D+00
                    CP:  2.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.15D+00  1.15D+00  1.19D+00  3.00D+00  3.00D+00
                    CP:  2.86D+00
 E= -2902.31971875865     Delta-E=       -0.000000000254 Rises=F Damp=F
 DIIS: error= 6.17D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31971875865     IErMin=17 ErrMin= 6.17D-08
 ErrMax= 6.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-12 BMatP= 4.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.431D-06 0.253D-03-0.876D-03-0.118D-02-0.532D-03 0.454D-02
 Coeff-Com:  0.102D-01 0.429D-02-0.321D-01-0.609D-02 0.543D-01 0.126D+00
 Coeff-Com:  0.101D-01-0.393D+00-0.178D+00 0.458D+00 0.944D+00
 Coeff:     -0.431D-06 0.253D-03-0.876D-03-0.118D-02-0.532D-03 0.454D-02
 Coeff:      0.102D-01 0.429D-02-0.321D-01-0.609D-02 0.543D-01 0.126D+00
 Coeff:      0.101D-01-0.393D+00-0.178D+00 0.458D+00 0.944D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.32D-07 MaxDP=6.23D-05 DE=-2.54D-10 OVMax= 6.10D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.42D-08    CP:  1.02D+00  1.07D+00  9.05D-01  7.00D-01  1.08D+00
                    CP:  2.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00  1.16D+00  1.07D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.45D+00
 E= -2902.31971875872     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 2.18D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.31971875872     IErMin=18 ErrMin= 2.18D-08
 ErrMax= 2.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 7.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-07-0.106D-03 0.426D-03 0.518D-03 0.273D-04-0.375D-02
 Coeff-Com: -0.389D-02 0.565D-02 0.170D-01-0.860D-02-0.379D-01-0.931D-02
 Coeff-Com:  0.129D+00 0.172D+00-0.220D+00-0.307D+00 0.309D+00 0.957D+00
 Coeff:      0.235D-07-0.106D-03 0.426D-03 0.518D-03 0.273D-04-0.375D-02
 Coeff:     -0.389D-02 0.565D-02 0.170D-01-0.860D-02-0.379D-01-0.931D-02
 Coeff:      0.129D+00 0.172D+00-0.220D+00-0.307D+00 0.309D+00 0.957D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.37D-08 MaxDP=2.29D-05 DE=-7.46D-11 OVMax= 2.04D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.02D+00  1.07D+00  9.05D-01  7.00D-01  1.08D+00
                    CP:  2.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.17D+00  1.16D+00  9.97D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.64D+00  1.61D+00
 E= -2902.31971875861     Delta-E=        0.000000000108 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2902.31971875872     IErMin=19 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-13 BMatP= 2.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.795D-07-0.696D-04 0.257D-03 0.325D-03 0.125D-03-0.179D-02
 Coeff-Com: -0.256D-02 0.673D-03 0.971D-02-0.132D-02-0.185D-01-0.232D-01
 Coeff-Com:  0.297D-01 0.110D+00-0.243D-01-0.156D+00-0.799D-01 0.242D+00
 Coeff-Com:  0.915D+00
 Coeff:      0.795D-07-0.696D-04 0.257D-03 0.325D-03 0.125D-03-0.179D-02
 Coeff:     -0.256D-02 0.673D-03 0.971D-02-0.132D-02-0.185D-01-0.232D-01
 Coeff:      0.297D-01 0.110D+00-0.243D-01-0.156D+00-0.799D-01 0.242D+00
 Coeff:      0.915D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.75D-08 MaxDP=7.03D-06 DE= 1.08D-10 OVMax= 6.16D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.86D-09    CP:  1.02D+00  1.07D+00  9.05D-01  7.00D-01  1.08D+00
                    CP:  2.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.17D+00  1.16D+00  9.93D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.68D+00  1.78D+00  1.44D+00
 E= -2902.31971875870     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 9.50D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.31971875872     IErMin=20 ErrMin= 9.50D-09
 ErrMax= 9.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 4.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.845D-08 0.272D-04-0.107D-03-0.133D-03-0.827D-05 0.924D-03
 Coeff-Com:  0.103D-02-0.139D-02-0.428D-02 0.198D-02 0.969D-02 0.337D-02
 Coeff-Com: -0.317D-01-0.452D-01 0.523D-01 0.799D-01-0.671D-01-0.243D+00
 Coeff-Com: -0.446D-01 0.129D+01
 Coeff:     -0.845D-08 0.272D-04-0.107D-03-0.133D-03-0.827D-05 0.924D-03
 Coeff:      0.103D-02-0.139D-02-0.428D-02 0.198D-02 0.969D-02 0.337D-02
 Coeff:     -0.317D-01-0.452D-01 0.523D-01 0.799D-01-0.671D-01-0.243D+00
 Coeff:     -0.446D-01 0.129D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=2.40D-06 DE=-8.82D-11 OVMax= 4.79D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.31971875856     Delta-E=        0.000000000138 Rises=F Damp=F
 DIIS: error= 7.97D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2902.31971875872     IErMin=20 ErrMin= 7.97D-09
 ErrMax= 7.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 2.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-04-0.118D-03-0.148D-03-0.659D-04 0.833D-03 0.114D-02
 Coeff-Com: -0.278D-03-0.442D-02 0.565D-03 0.844D-02 0.109D-01-0.132D-01
 Coeff-Com: -0.507D-01 0.936D-02 0.725D-01 0.424D-01-0.113D+00-0.438D+00
 Coeff-Com: -0.368D-01 0.151D+01
 Coeff:      0.317D-04-0.118D-03-0.148D-03-0.659D-04 0.833D-03 0.114D-02
 Coeff:     -0.278D-03-0.442D-02 0.565D-03 0.844D-02 0.109D-01-0.132D-01
 Coeff:     -0.507D-01 0.936D-02 0.725D-01 0.424D-01-0.113D+00-0.438D+00
 Coeff:     -0.368D-01 0.151D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=1.52D-06 DE= 1.38D-10 OVMax= 5.48D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.29D-08    CP:  1.00D+00
 E= -2902.31971875853     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 6.13D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2902.31971875872     IErMin=20 ErrMin= 6.13D-09
 ErrMax= 6.13D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-14 BMatP= 1.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.639D-05 0.530D-05-0.487D-04-0.224D-03-0.688D-04 0.118D-02
 Coeff-Com:  0.755D-03-0.153D-02-0.328D-02 0.380D-02 0.209D-01 0.121D-01
 Coeff-Com: -0.406D-01-0.348D-01 0.750D-01 0.164D+00-0.911D-01-0.116D+01
 Coeff-Com:  0.206D+00 0.184D+01
 Coeff:      0.639D-05 0.530D-05-0.487D-04-0.224D-03-0.688D-04 0.118D-02
 Coeff:      0.755D-03-0.153D-02-0.328D-02 0.380D-02 0.209D-01 0.121D-01
 Coeff:     -0.406D-01-0.348D-01 0.750D-01 0.164D+00-0.911D-01-0.116D+01
 Coeff:      0.206D+00 0.184D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.80D-08 MaxDP=6.69D-06 DE= 3.09D-11 OVMax= 8.57D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.00D+00  1.93D+00
 E= -2902.31971875844     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 2.57D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2902.31971875872     IErMin=20 ErrMin= 2.57D-09
 ErrMax= 2.57D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-14 BMatP= 7.35D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.07D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.16D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.29D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.76D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.77D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.137D-03-0.973D-05-0.559D-03-0.685D-03 0.300D-02 0.661D-02
 Coeff-Com: -0.521D-02-0.137D-01 0.439D-02 0.505D-01 0.946D-01-0.239D+00
 Coeff-Com: -0.450D+00 0.470D+00 0.108D+01
 Coeff:      0.137D-03-0.973D-05-0.559D-03-0.685D-03 0.300D-02 0.661D-02
 Coeff:     -0.521D-02-0.137D-01 0.439D-02 0.505D-01 0.946D-01-0.239D+00
 Coeff:     -0.450D+00 0.470D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=3.10D-06 DE= 8.91D-11 OVMax= 3.70D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.33D-09    CP:  1.00D+00  1.89D+00  1.60D+00
 E= -2902.31971875854     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 1.03D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2902.31971875872     IErMin=16 ErrMin= 1.03D-09
 ErrMax= 1.03D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-15 BMatP= 2.20D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.96D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.249D-04 0.429D-04-0.784D-03-0.168D-02 0.125D-02 0.479D-02
 Coeff-Com:  0.276D-04-0.162D-01-0.186D-01 0.617D-01 0.211D+00-0.202D+00
 Coeff-Com: -0.414D+00 0.422D+00 0.952D+00
 Coeff:      0.249D-04 0.429D-04-0.784D-03-0.168D-02 0.125D-02 0.479D-02
 Coeff:      0.276D-04-0.162D-01-0.186D-01 0.617D-01 0.211D+00-0.202D+00
 Coeff:     -0.414D+00 0.422D+00 0.952D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.15D-09 MaxDP=1.47D-06 DE=-9.19D-11 OVMax= 1.88D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.79D-10    CP:  1.00D+00  1.85D+00  1.91D+00  1.43D+00
 E= -2902.31971875865     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 3.80D-10 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -2902.31971875872     IErMin=16 ErrMin= 3.80D-10
 ErrMax= 3.80D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-15 BMatP= 6.41D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.38D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.445D-04-0.277D-03-0.944D-03-0.147D-03 0.231D-02 0.137D-02
 Coeff-Com: -0.603D-02-0.114D-01 0.125D-01 0.999D-01-0.127D-01-0.204D+00
 Coeff-Com: -0.720D-02 0.310D+00 0.816D+00
 Coeff:      0.445D-04-0.277D-03-0.944D-03-0.147D-03 0.231D-02 0.137D-02
 Coeff:     -0.603D-02-0.114D-01 0.125D-01 0.999D-01-0.127D-01-0.204D+00
 Coeff:     -0.720D-02 0.310D+00 0.816D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.63D-09 MaxDP=3.62D-07 DE=-1.13D-10 OVMax= 3.73D-08

 Error on total polarization charges =  0.01522
 SCF Done:  E(UBHandHLYP) =  -2902.31971876     A.U. after   25 cycles
            NFock= 25  Conv=0.16D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892782540522D+03 PE=-1.117815950622D+04 EE= 3.225094849930D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Mar 28 00:10:04 2022, MaxMem=  1073741824 cpu:      6433.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.14491615D+03


 **** Warning!!: The largest beta MO coefficient is  0.13975131D+03

 Leave Link  801 at Mon Mar 28 00:10:04 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Mon Mar 28 00:10:08 2022, MaxMem=  1073741824 cpu:        12.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Mar 28 00:10:09 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     242
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Mar 28 00:55:39 2022, MaxMem=  1073741824 cpu:      8689.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.54D+02 2.03D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.25D+01 5.10D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.15D-01 1.04D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.80D-03 3.83D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.47D-05 5.85D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 5.10D-07 4.51D-05.
    108 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.40D-09 3.04D-06.
     41 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 3.59D-11 3.62D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 2.50D-13 2.62D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 9.07D-15 6.38D-09.
      3 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 2.45D-14 2.05D-08.
      1 vectors produced by pass 11 Test12= 6.73D-14 1.00D-09 XBig12= 1.02D-15 2.84D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   807 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Mar 28 04:19:20 2022, MaxMem=  1073741824 cpu:     38526.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     242
 Leave Link  701 at Mon Mar 28 04:20:35 2022, MaxMem=  1073741824 cpu:       248.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar 28 04:20:35 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar 28 04:53:33 2022, MaxMem=  1073741824 cpu:      6043.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.21563822D+00 5.25764781D+00-2.77121581D+00
 Polarizability= 2.28860606D+02 8.94195914D-01 1.98290097D+02
                 7.90514633D+00-2.30852502D+00 1.87856686D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000025429   -0.000020742   -0.000022478
      2        6          -0.000205846   -0.000093069    0.000056104
      3        6           0.000038531   -0.000014499    0.000056147
      4        1           0.000009768    0.000014744    0.000022068
      5        1          -0.000010185   -0.000001772    0.000014147
      6        6          -0.000026320    0.000039902   -0.000038701
      7        1          -0.000046715   -0.000005928   -0.000106618
      8        1          -0.000051718    0.000085431    0.000171827
      9        7           0.000075630    0.000059684    0.000042456
     10        1          -0.000045370   -0.000065353    0.000043939
     11        1           0.000022142    0.000062669   -0.000019805
     12        1           0.000093092   -0.000135749    0.000060325
     13        6           0.000127756    0.000070635   -0.000053809
     14        1          -0.000076590   -0.000102710   -0.000008889
     15        8          -0.000009365    0.000131811    0.000054735
     16        8           0.000031822   -0.000077599   -0.000051222
     17        1           0.000023170    0.000029519    0.000081887
     18        6           0.000025158   -0.000161592   -0.000180091
     19        6           0.000038067   -0.000015248   -0.000071902
     20        6          -0.000067884    0.000124115   -0.000205230
     21        1          -0.000000225   -0.000105461    0.000109501
     22        1          -0.000016957    0.000000293    0.000048564
     23        6           0.000092642    0.000041154    0.000000950
     24        1           0.000034102    0.000039009    0.000040713
     25        1           0.000086339    0.000217205   -0.000015473
     26        6           0.000020201   -0.000302251    0.000049433
     27        7           0.000026014   -0.000127407   -0.000027352
     28        1           0.000193216   -0.000110446    0.000398240
     29        1           0.000030768    0.000018151    0.000058001
     30        1           0.000104266   -0.000031335   -0.000275284
     31        1          -0.000146274   -0.000002714   -0.000061973
     32        8           0.000139734    0.000062884   -0.000068872
     33        8          -0.000096957   -0.000026650   -0.000150454
     34        1          -0.000220159    0.000016696    0.000319164
     35       29          -0.000286546    0.000424566   -0.000303063
     36       17           0.000069262   -0.000037942    0.000033015
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000424566 RMS     0.000117318
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Mar 28 04:53:33 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000396903 RMS     0.000111994
 Search for a local minimum.
 Step number   6 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11199D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.75D-04 DEPred=-4.74D-05 R=-3.70D+00
 Trust test=-3.70D+00 RLast= 2.24D-01 DXMaxT set to 5.00D-02
 ITU= -1  0  0  0 -1  0
     Eigenvalues ---   -0.00669  -0.00121   0.00046   0.00144   0.00310
     Eigenvalues ---    0.00372   0.00490   0.00625   0.00977   0.01208
     Eigenvalues ---    0.01246   0.01267   0.01603   0.01791   0.01866
     Eigenvalues ---    0.02089   0.02624   0.02765   0.03239   0.03447
     Eigenvalues ---    0.03608   0.03985   0.04108   0.04186   0.04252
     Eigenvalues ---    0.04278   0.04317   0.04401   0.04482   0.04597
     Eigenvalues ---    0.04725   0.04858   0.04927   0.05166   0.05208
     Eigenvalues ---    0.05322   0.05386   0.05512   0.05750   0.06201
     Eigenvalues ---    0.06333   0.06523   0.06540   0.06599   0.06737
     Eigenvalues ---    0.06779   0.07184   0.07262   0.07821   0.08837
     Eigenvalues ---    0.09213   0.09624   0.09680   0.10255   0.10413
     Eigenvalues ---    0.11382   0.14447   0.15545   0.16506   0.17092
     Eigenvalues ---    0.17335   0.17898   0.21016   0.21577   0.23449
     Eigenvalues ---    0.23638   0.24397   0.24673   0.24920   0.25513
     Eigenvalues ---    0.25652   0.25816   0.28410   0.29558   0.30123
     Eigenvalues ---    0.30618   0.31622   0.31943   0.33494   0.35400
     Eigenvalues ---    0.35601   0.35705   0.35713   0.35827   0.36023
     Eigenvalues ---    0.36105   0.36451   0.36649   0.36704   0.36725
     Eigenvalues ---    0.36927   0.37140   0.37282   0.39886   0.46293
     Eigenvalues ---    0.47323   0.51173   0.52286   0.55776   0.55989
     Eigenvalues ---    0.81747   0.90948
 Eigenvalue     1 is  -6.69D-03 should be greater than     0.000000 Eigenvector:
                          D56       D54       D52      D125       A73
   1                   -0.32211  -0.30418  -0.29511  -0.22841  -0.21562
                         D117       A76      D123      D115      D120
   1                   -0.21339  -0.21017  -0.20149  -0.17493  -0.16922
 Eigenvalue     2 is  -1.21D-03 should be greater than     0.000000 Eigenvector:
                         D115      D118      D121      D117      D120
   1                   -0.22209  -0.21707  -0.21232  -0.21093  -0.20592
                         D123      D109      D103      D110      D106
   1                   -0.20116   0.18718   0.17657   0.17323   0.16894
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-6.68917402D-03 EMin=-6.68741866D-03
 I=     1 Eig=   -6.69D-03 Dot1= -1.35D-05
 I=     1 Stepn= -1.25D-01 RXN=   1.25D-01 EDone=F
 I=     2 Eig=   -1.21D-03 Dot1= -3.14D-07
 I=     2 Stepn= -6.25D-02 RXN=   1.40D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  1.38D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  1.40D-01 in eigenvector direction(s).  Step.Grad=  5.04D-07.
 Quintic linear search produced a step of -0.90396.
 Maximum step size (   0.050) exceeded in Quadratic search.
    -- Step size not scaled.
 Iteration  1 RMS(Cart)=  0.02305687 RMS(Int)=  0.00022317
 Iteration  2 RMS(Cart)=  0.00028749 RMS(Int)=  0.00009711
 Iteration  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00009711
 ITry= 1 IFail=0 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91543   0.00001   0.00000  -0.00066  -0.00065   2.91478
    R2        2.92060   0.00002   0.00022  -0.00033  -0.00012   2.92049
    R3        2.04862  -0.00001  -0.00002   0.00003   0.00001   2.04863
    R4        2.04841  -0.00001   0.00004   0.00002   0.00006   2.04847
    R5        2.80291   0.00001  -0.00003   0.00046   0.00043   2.80334
    R6        2.04515  -0.00010   0.00003   0.00008   0.00011   2.04525
    R7        2.04623   0.00000   0.00007  -0.00021  -0.00013   2.04610
    R8        2.88773   0.00006   0.00004   0.00047   0.00051   2.88824
    R9        2.04925   0.00005   0.00009   0.00013   0.00022   2.04947
   R10        2.05333   0.00018   0.00002   0.00008   0.00010   2.05343
   R11        2.78672  -0.00013   0.00007   0.00002   0.00009   2.78681
   R12        2.84733   0.00000   0.00015   0.00128   0.00143   2.84876
   R13        2.05851   0.00009   0.00012  -0.00009   0.00003   2.05854
   R14        1.91401  -0.00003   0.00041  -0.00017   0.00024   1.91426
   R15        3.85464   0.00000  -0.00024   0.00259   0.00236   3.85700
   R16        2.28592  -0.00003   0.00013  -0.00039  -0.00026   2.28567
   R17        2.48518   0.00001  -0.00025   0.00055   0.00030   2.48548
   R18        1.81293  -0.00002  -0.00005  -0.00007  -0.00012   1.81281
   R19        2.86952  -0.00009  -0.00010   0.00018   0.00007   2.86959
   R20        2.82671  -0.00021   0.00174  -0.00058   0.00118   2.82789
   R21        2.05081  -0.00040  -0.00021  -0.00007  -0.00028   2.05053
   R22        2.04566   0.00001  -0.00012   0.00054   0.00042   2.04608
   R23        2.88009  -0.00021  -0.00047   0.00014  -0.00037   2.87972
   R24        2.05385   0.00006   0.00007  -0.00015  -0.00009   2.05376
   R25        2.04888  -0.00003  -0.00006  -0.00001  -0.00007   2.04881
   R26        2.91593   0.00025  -0.00047  -0.00030  -0.00076   2.91517
   R27        2.04755   0.00005  -0.00028   0.00031   0.00002   2.04757
   R28        2.05361  -0.00002  -0.00003  -0.00010  -0.00013   2.05348
   R29        2.83927   0.00005   0.00017   0.00100   0.00101   2.84028
   R30        2.80480   0.00011   0.00008  -0.00007   0.00002   2.80482
   R31        2.05429  -0.00024  -0.00084   0.00052  -0.00032   2.05397
   R32        2.30528  -0.00009  -0.00031   0.00053   0.00011   2.30539
   R33        2.46180  -0.00025   0.00022  -0.00029  -0.00007   2.46173
   R34        1.90731   0.00001  -0.00012  -0.00009  -0.00021   1.90709
   R35        3.92438  -0.00001  -0.00132  -0.00399  -0.00517   3.91921
   R36        3.79230   0.00007   0.00335  -0.00440  -0.00099   3.79131
   R37        1.81505   0.00002   0.00028  -0.00031  -0.00002   1.81502
   R38        4.28248  -0.00004  -0.00102  -0.00266  -0.00369   4.27879
    A1        1.84130   0.00001  -0.00001  -0.00012  -0.00013   1.84117
    A2        1.92701  -0.00001   0.00022  -0.00025  -0.00003   1.92698
    A3        1.94210   0.00000  -0.00019   0.00024   0.00005   1.94214
    A4        1.94459   0.00003   0.00022   0.00031   0.00053   1.94512
    A5        1.93042  -0.00003  -0.00028  -0.00011  -0.00039   1.93003
    A6        1.87937   0.00000   0.00003  -0.00006  -0.00003   1.87933
    A7        1.83846   0.00004  -0.00029   0.00104   0.00076   1.83921
    A8        1.98586   0.00002  -0.00013   0.00005  -0.00007   1.98578
    A9        1.94931  -0.00003   0.00009  -0.00051  -0.00043   1.94888
   A10        1.91212   0.00000   0.00053   0.00017   0.00069   1.91281
   A11        1.87532  -0.00002   0.00006  -0.00061  -0.00055   1.87477
   A12        1.89885  -0.00001  -0.00022  -0.00014  -0.00037   1.89848
   A13        1.78998  -0.00009   0.00001   0.00118   0.00119   1.79117
   A14        1.95912   0.00004   0.00011   0.00021   0.00032   1.95944
   A15        1.93387  -0.00003  -0.00002  -0.00170  -0.00172   1.93216
   A16        1.95994   0.00002  -0.00014  -0.00062  -0.00076   1.95918
   A17        1.92954   0.00008  -0.00001   0.00039   0.00039   1.92993
   A18        1.89081  -0.00001   0.00004   0.00050   0.00054   1.89135
   A19        1.82634   0.00012   0.00025   0.00033   0.00057   1.82691
   A20        2.11038   0.00008   0.00032  -0.00157  -0.00125   2.10914
   A21        1.91033  -0.00007   0.00003  -0.00009  -0.00006   1.91027
   A22        1.90314  -0.00028  -0.00029  -0.00129  -0.00158   1.90155
   A23        1.86191   0.00005  -0.00027   0.00108   0.00080   1.86271
   A24        1.83942   0.00009  -0.00012   0.00181   0.00169   1.84111
   A25        1.79447  -0.00005  -0.00046   0.00120   0.00074   1.79522
   A26        1.85590   0.00012   0.00049   0.00102   0.00150   1.85741
   A27        2.17282   0.00008   0.00396  -0.00839  -0.00444   2.16839
   A28        1.85689  -0.00010   0.00048  -0.00067  -0.00018   1.85671
   A29        1.91270  -0.00003  -0.00319   0.00672   0.00353   1.91624
   A30        1.85049  -0.00004  -0.00151   0.00079  -0.00072   1.84977
   A31        2.10619  -0.00010  -0.00055   0.00009  -0.00046   2.10574
   A32        2.07814   0.00017   0.00074   0.00072   0.00146   2.07960
   A33        2.09784  -0.00007  -0.00022  -0.00072  -0.00094   2.09690
   A34        1.97735   0.00008   0.00040   0.00093   0.00133   1.97868
   A35        1.83093   0.00014   0.00036   0.00006   0.00044   1.83137
   A36        1.93374  -0.00005  -0.00109   0.00136   0.00029   1.93404
   A37        1.98940  -0.00008   0.00065   0.00009   0.00071   1.99011
   A38        1.90049  -0.00002  -0.00022  -0.00021  -0.00044   1.90005
   A39        1.91147  -0.00009   0.00012  -0.00128  -0.00115   1.91032
   A40        1.89556   0.00010   0.00016  -0.00008   0.00008   1.89563
   A41        1.79023   0.00001  -0.00033   0.00007  -0.00025   1.78998
   A42        1.92822  -0.00005   0.00033  -0.00014   0.00018   1.92840
   A43        1.95962   0.00004  -0.00013   0.00023   0.00010   1.95972
   A44        1.92999   0.00001  -0.00116   0.00009  -0.00108   1.92891
   A45        1.96224  -0.00005   0.00076  -0.00032   0.00045   1.96269
   A46        1.89269   0.00003   0.00047   0.00006   0.00052   1.89322
   A47        1.79222  -0.00007  -0.00288   0.00051  -0.00237   1.78985
   A48        1.97720  -0.00003   0.00091  -0.00021   0.00070   1.97790
   A49        1.92350  -0.00006   0.00129  -0.00041   0.00088   1.92439
   A50        1.94970   0.00002  -0.00107   0.00063  -0.00043   1.94927
   A51        1.92892   0.00016   0.00166  -0.00105   0.00061   1.92952
   A52        1.89141  -0.00002   0.00007   0.00046   0.00053   1.89194
   A53        1.98167   0.00025  -0.00113   0.00068  -0.00048   1.98119
   A54        1.86149  -0.00002  -0.00214  -0.00078  -0.00291   1.85858
   A55        1.92715  -0.00007  -0.00327  -0.00016  -0.00342   1.92373
   A56        1.90527  -0.00007   0.00089  -0.00049   0.00043   1.90570
   A57        1.87620  -0.00013   0.00488  -0.00007   0.00479   1.88099
   A58        1.91160   0.00004   0.00076   0.00086   0.00160   1.91321
   A59        2.12406   0.00006  -0.00022  -0.00018  -0.00034   2.12371
   A60        2.08797  -0.00020  -0.00048   0.00181   0.00130   2.08927
   A61        2.07116   0.00014   0.00068  -0.00162  -0.00097   2.07019
   A62        1.87388  -0.00011   0.00090   0.00101   0.00187   1.87575
   A63        1.89677  -0.00003   0.00067   0.00151   0.00220   1.89897
   A64        2.01319   0.00020  -0.00763   0.00639  -0.00137   2.01182
   A65        1.87045   0.00005   0.00041   0.00249   0.00286   1.87331
   A66        1.94124   0.00003   0.00002  -0.00050  -0.00025   1.94098
   A67        1.86323  -0.00015   0.00612  -0.01104  -0.00494   1.85829
   A68        2.03763   0.00000  -0.00125  -0.00070  -0.00159   2.03603
   A69        1.98997  -0.00039  -0.00026   0.00197   0.00171   1.99168
   A70        1.65596   0.00011   0.00271  -0.01112  -0.00814   1.64782
   A71        1.64255  -0.00009   0.00427  -0.00559  -0.00099   1.64156
   A72        1.41586  -0.00001   0.00033   0.00177   0.00187   1.41773
   A73        2.85181   0.00012  -0.02410   0.03220   0.00812   2.85994
   A74        1.59867   0.00005   0.00342   0.00348   0.00575   1.60441
   A75        3.07182   0.00010   0.00304  -0.00935  -0.00627   3.06555
   A76        3.01244  -0.00031  -0.02835   0.03183   0.00346   3.01590
    D1       -0.24979   0.00006  -0.00298   0.00209  -0.00089  -0.25068
    D2       -2.34435   0.00002  -0.00337   0.00115  -0.00221  -2.34656
    D3        1.78068   0.00004  -0.00304   0.00171  -0.00133   1.77936
    D4       -2.35285   0.00003  -0.00336   0.00193  -0.00143  -2.35428
    D5        1.83578  -0.00001  -0.00375   0.00099  -0.00275   1.83302
    D6       -0.32237   0.00001  -0.00342   0.00155  -0.00187  -0.32424
    D7        1.84446   0.00004  -0.00343   0.00202  -0.00141   1.84305
    D8       -0.25010   0.00000  -0.00381   0.00108  -0.00273  -0.25283
    D9       -2.40825   0.00002  -0.00348   0.00164  -0.00184  -2.41010
   D10       -0.21348  -0.00001   0.00262   0.00023   0.00285  -0.21063
   D11       -2.32074   0.00000   0.00273   0.00014   0.00287  -2.31787
   D12        1.84595   0.00001   0.00261   0.00056   0.00317   1.84912
   D13        1.87802  -0.00001   0.00300   0.00002   0.00302   1.88104
   D14       -0.22924   0.00000   0.00311  -0.00006   0.00304  -0.22620
   D15       -2.34574   0.00001   0.00299   0.00035   0.00334  -2.34239
   D16       -2.31540  -0.00001   0.00300   0.00007   0.00307  -2.31233
   D17        1.86052   0.00000   0.00311  -0.00001   0.00310   1.86362
   D18       -0.25597   0.00001   0.00299   0.00040   0.00340  -0.25258
   D19        0.63228  -0.00007   0.00207  -0.00350  -0.00142   0.63086
   D20       -1.31566   0.00002   0.00155  -0.00362  -0.00207  -1.31773
   D21        2.81385  -0.00011   0.00005   0.00095   0.00100   2.81486
   D22        2.77488  -0.00002   0.00204  -0.00271  -0.00067   2.77420
   D23        0.82694   0.00007   0.00152  -0.00283  -0.00132   0.82562
   D24       -1.32673  -0.00006   0.00002   0.00173   0.00176  -1.32498
   D25       -1.44815  -0.00004   0.00209  -0.00314  -0.00105  -1.44920
   D26        2.88710   0.00004   0.00157  -0.00326  -0.00169   2.88540
   D27        0.73343  -0.00008   0.00007   0.00131   0.00138   0.73481
   D28        0.61149   0.00002  -0.00134  -0.00259  -0.00394   0.60756
   D29        2.76407  -0.00019  -0.00129  -0.00517  -0.00646   2.75760
   D30       -1.37835  -0.00007  -0.00117  -0.00395  -0.00513  -1.38347
   D31        2.71819   0.00002  -0.00128  -0.00194  -0.00322   2.71497
   D32       -1.41242  -0.00020  -0.00122  -0.00452  -0.00574  -1.41817
   D33        0.72835  -0.00007  -0.00111  -0.00330  -0.00440   0.72394
   D34       -1.45100   0.00008  -0.00133  -0.00144  -0.00277  -1.45377
   D35        0.70157  -0.00014  -0.00127  -0.00402  -0.00530   0.69627
   D36        2.84234  -0.00001  -0.00115  -0.00280  -0.00396   2.83838
   D37       -0.78329   0.00002  -0.00049   0.00426   0.00377  -0.77951
   D38        1.16392   0.00010   0.00004   0.00563   0.00567   1.16959
   D39       -3.12588  -0.00002  -0.00299   0.00944   0.00645  -3.11943
   D40       -3.06422   0.00002  -0.00087   0.00681   0.00594  -3.05828
   D41       -1.11701   0.00010  -0.00034   0.00818   0.00783  -1.10918
   D42        0.87638  -0.00002  -0.00338   0.01199   0.00861   0.88499
   D43        1.24046   0.00002  -0.00045   0.00477   0.00432   1.24479
   D44       -3.09552   0.00010   0.00008   0.00614   0.00622  -3.08930
   D45       -1.10213  -0.00002  -0.00296   0.00996   0.00699  -1.09513
   D46       -2.54280   0.00009   0.00027  -0.00591  -0.00564  -2.54843
   D47        0.64704   0.00001   0.00094  -0.00794  -0.00700   0.64004
   D48       -0.42704   0.00007   0.00061  -0.00784  -0.00723  -0.43427
   D49        2.76279  -0.00002   0.00128  -0.00987  -0.00859   2.75420
   D50        1.56613   0.00004   0.00010  -0.00628  -0.00618   1.55996
   D51       -1.52722  -0.00004   0.00077  -0.00830  -0.00754  -1.53476
   D52        1.91773   0.00040  -0.02258   0.04009   0.01770   1.93543
   D53       -0.97999   0.00023   0.00153   0.01247   0.01382  -0.96618
   D54       -2.23582   0.00036  -0.02320   0.04168   0.01867  -2.21715
   D55        1.14964   0.00019   0.00091   0.01406   0.01479   1.16443
   D56       -0.23832   0.00020  -0.02493   0.04452   0.01977  -0.21855
   D57       -3.13604   0.00004  -0.00082   0.01690   0.01589  -3.12015
   D58       -0.05920  -0.00003  -0.00137  -0.00463  -0.00600  -0.06520
   D59        3.13040  -0.00011  -0.00069  -0.00667  -0.00737   3.12303
   D60        0.65876   0.00010  -0.00428  -0.00193  -0.00624   0.65252
   D61       -1.39878   0.00010  -0.00291  -0.00202  -0.00493  -1.40371
   D62        2.76915   0.00007  -0.00364  -0.00215  -0.00579   2.76336
   D63       -1.38942   0.00007  -0.00369  -0.00240  -0.00611  -1.39553
   D64        2.83622   0.00007  -0.00231  -0.00248  -0.00480   2.83142
   D65        0.72098   0.00004  -0.00305  -0.00262  -0.00567   0.71531
   D66        2.74952   0.00005  -0.00353  -0.00342  -0.00697   2.74255
   D67        0.69198   0.00005  -0.00216  -0.00350  -0.00566   0.68632
   D68       -1.42327   0.00002  -0.00289  -0.00363  -0.00652  -1.42979
   D69       -0.38744  -0.00002   0.01805   0.00236   0.02045  -0.36699
   D70        1.63028  -0.00003   0.01935   0.00658   0.02591   1.65619
   D71       -2.56213  -0.00011   0.02268  -0.00230   0.02027  -2.54187
   D72        1.68331  -0.00001   0.01687   0.00388   0.02081   1.70412
   D73       -2.58216  -0.00003   0.01817   0.00810   0.02627  -2.55589
   D74       -0.49139  -0.00011   0.02149  -0.00078   0.02063  -0.47076
   D75       -2.52944   0.00004   0.01700   0.00292   0.01997  -2.50946
   D76       -0.51172   0.00002   0.01830   0.00714   0.02544  -0.48628
   D77        1.57905  -0.00006   0.02163  -0.00174   0.01979   1.59884
   D78       -0.66607  -0.00001  -0.01061   0.00034  -0.01026  -0.67633
   D79       -2.77166   0.00003  -0.00798  -0.00063  -0.00860  -2.78026
   D80        1.38917   0.00011  -0.00966  -0.00078  -0.01043   1.37875
   D81        1.39021  -0.00005  -0.01093   0.00026  -0.01067   1.37954
   D82       -0.71538  -0.00001  -0.00830  -0.00071  -0.00902  -0.72439
   D83       -2.83773   0.00007  -0.00998  -0.00086  -0.01084  -2.84857
   D84       -2.77467  -0.00004  -0.01064   0.00018  -0.01046  -2.78512
   D85        1.40293   0.00000  -0.00801  -0.00080  -0.00880   1.39413
   D86       -0.71942   0.00008  -0.00968  -0.00094  -0.01063  -0.73005
   D87        2.53925   0.00007   0.02030   0.00028   0.02061   2.55986
   D88        0.44013   0.00002   0.02131   0.00101   0.02233   0.46245
   D89       -1.63547   0.00002   0.02344   0.00054   0.02397  -1.61150
   D90       -1.61952   0.00000   0.01910   0.00066   0.01978  -1.59974
   D91        2.56453  -0.00004   0.02012   0.00139   0.02151   2.58604
   D92        0.48894  -0.00005   0.02224   0.00092   0.02315   0.51209
   D93        0.48784   0.00010   0.01961   0.00094   0.02059   0.50843
   D94       -1.61128   0.00005   0.02063   0.00168   0.02231  -1.58897
   D95        2.59631   0.00005   0.02275   0.00121   0.02395   2.62026
   D96       -2.09072   0.00002   0.04746  -0.01015   0.03729  -2.05343
   D97        1.04958   0.00015   0.04239  -0.00799   0.03439   1.08397
   D98       -0.01655   0.00011   0.04465  -0.01104   0.03361   0.01706
   D99        3.12375   0.00024   0.03959  -0.00889   0.03072  -3.12872
   D100       2.05557   0.00004   0.04885  -0.01033   0.03851   2.09408
   D101      -1.08731   0.00017   0.04379  -0.00818   0.03561  -1.05170
   D102      -0.03602  -0.00001  -0.02444  -0.00204  -0.02650  -0.06252
   D103      -2.07111   0.00006  -0.02588  -0.00557  -0.03146  -2.10256
   D104       2.18158   0.00020  -0.03348   0.00648  -0.02707   2.15452
   D105      -2.18360  -0.00025  -0.02229  -0.00210  -0.02440  -2.20800
   D106       2.06450  -0.00018  -0.02373  -0.00562  -0.02936   2.03514
   D107       0.03400  -0.00005  -0.03133   0.00642  -0.02497   0.00903
   D108       2.04968  -0.00008  -0.02915  -0.00223  -0.03138   2.01830
   D109       0.01459  -0.00001  -0.03059  -0.00575  -0.03633  -0.02174
   D110      -2.01590   0.00013  -0.03819   0.00630  -0.03194  -2.04785
   D111      -0.01135  -0.00011  -0.03457   0.00999  -0.02452  -0.03587
   D112       3.13153  -0.00024  -0.02955   0.00786  -0.02166   3.10987
   D113       0.00654   0.00023   0.02359  -0.00824   0.01535   0.02188
   D114      -3.13631   0.00036   0.01868  -0.00615   0.01254  -3.12377
   D115      -1.16348  -0.00027  -0.01889   0.03575   0.01692  -1.14656
   D116       2.10727   0.00004   0.00946   0.00392   0.01346   2.12072
   D117       0.97555   0.00009  -0.04199   0.03986  -0.00228   0.97327
   D118       2.98054  -0.00031  -0.01433   0.02991   0.01566   2.99619
   D119      -0.03190   0.00000   0.01402  -0.00192   0.01219  -0.01971
   D120      -1.16362   0.00005  -0.03743   0.03402  -0.00355  -1.16717
   D121       0.94562  -0.00029  -0.01843   0.03365   0.01526   0.96087
   D122      -2.06682   0.00002   0.00992   0.00182   0.01179  -2.05503
   D123       3.08465   0.00007  -0.04153   0.03776  -0.00395   3.08070
   D124       0.02474   0.00006   0.01047  -0.00427   0.00612   0.03087
   D125       2.90462   0.00018  -0.01786   0.02915   0.01148   2.91611
         Item               Value     Threshold  Converged?
 Maximum Force            0.000397     0.000450     YES
 RMS     Force            0.000112     0.000300     YES
 Maximum Displacement     0.121218     0.001800     NO 
 RMS     Displacement     0.023079     0.001200     NO 
 Predicted change in Energy=-4.820005D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar 28 04:53:38 2022, MaxMem=  1073741824 cpu:        14.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.589947    1.851777   -0.703294
      2          6           0       -2.179253    1.547608   -1.247840
      3          6           0       -3.776793    0.910153    0.507847
      4          1           0       -4.337470    1.668655   -1.466787
      5          1           0       -3.678614    2.888004   -0.397622
      6          6           0       -2.601485   -0.056275    0.364126
      7          1           0       -4.733324    0.399417    0.487606
      8          1           0       -3.704034    1.464007    1.439892
      9          7           0       -1.505926    0.766401   -0.181532
     10          1           0       -1.597747    2.432546   -1.471698
     11          1           0       -2.218004    0.923296   -2.131627
     12          1           0       -1.256654    1.427845    0.544062
     13          6           0       -2.087841   -0.830504    1.551259
     14          1           0       -2.837630   -0.804791   -0.391257
     15          8           0       -0.910466   -1.086043    1.658177
     16          8           0       -2.943703   -1.273056    2.446551
     17          1           0       -3.847539   -1.000355    2.276345
     18          6           0        1.629787    2.204374    0.019901
     19          6           0        3.066625    2.551150    0.367973
     20          6           0        3.775065    1.209466    0.225778
     21          1           0        3.133943    2.910903    1.391294
     22          1           0        3.477793    3.308328   -0.290113
     23          6           0        2.739839    0.221099    0.801260
     24          1           0        4.715324    1.161817    0.762128
     25          1           0        3.966574    0.994257   -0.821997
     26          6           0        2.756688   -1.123470    0.129777
     27          7           0        1.407663    0.846312    0.607864
     28          1           0        1.496642    2.147185   -1.055472
     29          1           0        0.899687    2.895314    0.422237
     30          1           0        2.919010    0.064566    1.861818
     31          1           0        0.989505    0.951323    1.520323
     32          8           0        1.787151   -1.549266   -0.476023
     33          8           0        3.830024   -1.859565    0.185674
     34          1           0        4.547621   -1.469315    0.690909
     35         29           0        0.147609   -0.392960   -0.477381
     36         17           0       -0.808976   -1.619198   -2.123001
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542436   0.000000
     3  C    1.545455   2.457828   0.000000
     4  H    1.084087   2.172669   2.188348   0.000000
     5  H    1.084003   2.183487   2.177477   1.750433   0.000000
     6  C    2.399397   2.312824   1.528393   3.056349   3.226335
     7  H    2.198842   3.294449   1.084533   2.363751   2.844135
     8  H    2.180970   3.091254   1.086626   2.981930   2.324838
     9  N    2.406953   1.483464   2.377550   3.237837   3.044416
    10  H    2.212826   1.082301   3.314290   2.844228   2.385600
    11  H    2.187336   1.082750   3.065423   2.343012   3.000038
    12  H    2.679529   2.019020   2.573017   3.686859   2.980725
    13  C    3.812344   3.674061   2.640294   4.518322   4.489543
    14  H    2.778615   2.588624   2.152080   3.086133   3.787351
    15  O    4.624603   4.121998   3.677484   5.394267   5.261368
    16  O    4.483720   4.710526   3.036283   5.090233   5.093509
    17  H    4.132706   4.657808   2.604348   4.623276   4.722072
    18  C    5.281379   4.067836   5.580700   6.172957   5.368500
    19  C    6.778399   5.580070   7.038807   7.678917   6.796901
    20  C    7.451117   6.143271   7.563049   8.299931   7.665732
    21  H    7.121780   6.087171   7.248569   8.095296   7.043556
    22  H    7.228085   6.001628   7.682252   8.071643   7.169546
    23  C    6.707383   5.491438   6.559525   7.571509   7.053101
    24  H    8.461740   7.191939   8.499649   9.336917   8.647712
    25  H    7.605948   6.185363   7.857180   8.356297   7.887665
    26  C    7.058745   5.778927   6.853097   7.789227   7.601525
    27  N    5.263669   4.098953   5.185814   6.163358   5.572227
    28  H    5.107316   3.729436   5.637670   5.868137   5.269236
    29  H    4.744746   3.753044   5.081108   5.700958   4.651136
    30  H    7.220835   6.153183   6.883461   8.143047   7.523663
    31  H    5.169785   4.249624   4.872822   6.149313   5.405606
    32  O    6.366469   5.091039   6.162322   6.989106   7.040603
    33  O    8.343878   7.055154   8.101778   9.049139   8.902768
    34  H    8.899072   7.623083   8.659749   9.666817   9.372410
    35  Cu   4.365686   3.126291   4.250848   5.034393   5.040939
    36  Cl   4.668730   3.559807   4.703926   4.867327   5.614857
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.183492   0.000000
     8  H    2.164288   1.760579   0.000000
     9  N    1.474716   3.316402   2.819104   0.000000
    10  H    3.251456   4.219517   3.721809   2.109265   0.000000
    11  H    2.708395   3.669015   3.905945   2.081957   1.760130
    12  H    2.010860   3.626029   2.606432   1.012981   2.277950
    13  C    1.507497   3.105261   2.808783   2.427199   4.475037
    14  H    1.089332   2.411674   3.041580   2.070281   3.631117
    15  O    2.365278   4.265099   3.788723   2.677807   4.759090
    16  O    2.436014   3.136459   3.013798   3.624004   5.558395
    17  H    2.469923   2.437942   2.606401   3.826975   5.558255
    18  C    4.809645   6.630671   5.569036   3.455581   3.562851
    19  C    6.239083   8.092186   6.940657   4.939181   5.015459
    20  C    6.502433   8.550872   7.581278   5.315174   5.765801
    21  H    6.538682   8.307714   6.989549   5.347996   5.551076
    22  H    6.978983   8.745802   7.614005   5.595591   5.284340
    23  C    5.366355   7.481867   6.593646   4.392010   5.373220
    24  H    7.428179   9.483331   8.451997   6.304823   6.816128
    25  H    6.756471   8.817999   8.010932   5.514559   5.783810
    26  C    5.468441   7.651634   7.081833   4.673157   5.845603
    27  N    4.116715   6.158401   5.215675   3.019691   3.984119
    28  H    4.864682   6.651936   5.808666   3.418442   3.135270
    29  H    4.579679   6.161541   4.927323   3.268606   3.168331
    30  H    5.721324   7.781953   6.782416   4.924216   6.092680
    31  H    3.904773   5.841393   4.722141   3.026166   4.223752
    32  O    4.711157   6.873321   6.550088   4.036507   5.320124
    33  O    6.681917   8.861439   8.329539   5.958431   7.115462
    34  H    7.294737   9.469395   8.789492   6.511913   7.593875
    35  Cu   2.894652   5.038112   4.686088   2.041034   3.466759
    36  Cl   3.441166   5.127435   5.530074   3.153747   4.178874
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.887573   0.000000
    13  C    4.081227   2.608727   0.000000
    14  H    2.529646   2.891188   2.082358   0.000000
    15  O    4.484386   2.771413   1.209522   2.827233   0.000000
    16  O    5.129359   3.709510   1.315257   2.878138   2.188735
    17  H    5.077996   3.950904   1.910795   2.859067   3.002645
    18  C    4.590832   3.034680   5.037489   5.402031   4.468073
    19  C    6.068379   4.470298   6.277282   6.833667   5.541755
    20  C    6.446404   5.046503   6.347601   6.940151   5.410667
    21  H    6.708569   4.711116   6.425787   7.255588   5.692455
    22  H    6.443730   5.162079   7.176131   7.537410   6.508697
    23  C    5.803026   4.182624   4.997485   5.795059   3.970850
    24  H    7.516764   5.981876   7.132679   7.889547   6.124156
    25  H    6.322117   5.416292   6.754112   7.051191   5.853582
    26  C    5.835303   4.773652   5.057262   5.627560   3.973087
    27  N    4.544909   2.727790   3.990019   4.663357   3.195446
    28  H    4.056428   3.264444   5.339493   5.285949   4.859199
    29  H    4.486767   2.611152   4.907314   5.321663   4.544822
    30  H    6.563074   4.585976   5.095699   6.242679   4.003780
    31  H    4.860621   2.495073   3.556110   4.624396   2.789220
    32  O    4.989574   4.378186   4.431935   4.685086   3.470810
    33  O    7.049316   6.067108   6.159944   6.775176   5.023828
    34  H    7.711354   6.488814   6.721431   7.493638   5.556367
    35  Cu   3.172568   2.516075   3.050256   3.014743   2.482034
    36  Cl   2.906839   4.074078   3.969599   2.788841   3.819930
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959300   0.000000
    18  C    6.236823   6.735201   0.000000
    19  C    7.420855   8.003795   1.518523   0.000000
    20  C    7.499106   8.197086   2.373698   1.523884   0.000000
    21  H    7.453648   8.051233   2.154620   1.086802   2.159711
    22  H    8.349492   8.877609   2.174845   1.084184   2.181682
    23  C    6.102633   6.860129   2.403355   2.392418   1.542641
    24  H    8.211369   8.960495   3.340413   2.191759   1.083526
    25  H    7.973458   8.639361   2.762924   2.156351   1.086657
    26  C    6.155020   6.945411   3.515184   3.695352   2.547331
    27  N    5.177536   5.814736   1.496453   2.390852   2.425379
    28  H    6.608999   7.040474   1.085093   2.157367   2.777072
    29  H    6.020366   6.414835   1.082737   2.194770   3.338934
    30  H    6.041734   6.862367   3.103793   2.904558   2.172614
    31  H    4.612579   5.270447   2.057028   2.863876   3.082504
    32  O    5.567648   6.294964   3.789527   4.377532   3.472020
    33  O    7.165119   8.003382   4.624297   4.480001   3.069785
    34  H    7.696800   8.556416   4.739198   4.296717   2.826492
    35  Cu   4.345131   4.890107   3.031548   4.231201   4.027485
    36  Cl   5.055460   5.382386   5.015905   6.214261   5.876353
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.761621   0.000000
    23  C    2.781817   3.356584   0.000000
    24  H    2.440474   2.691877   2.188384   0.000000
    25  H    3.043922   2.424197   2.176607   1.760158   0.000000
    26  C    4.243809   4.509671   1.503010   3.075493   2.618103
    27  N    2.802917   3.339659   1.484246   3.326253   2.935032
    28  H    3.041494   2.420535   2.950051   3.825511   2.735748
    29  H    2.435408   2.706410   3.268217   4.204714   3.816796
    30  H    2.892961   3.932561   1.086917   2.374873   3.027305
    31  H    2.907786   3.876174   2.028287   3.808004   3.788304
    32  O    5.019345   5.146751   2.381860   4.178180   3.367356
    33  O    4.969448   5.201688   2.428294   3.200750   3.029579
    34  H    4.655678   4.993277   2.477449   2.637433   2.948845
    35  Cu   4.829663   4.982442   2.954936   4.981740   4.077698
    36  Cl   6.958354   6.783538   4.952987   6.824654   5.597198
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.434846   0.000000
    28  H    3.699961   2.113498   0.000000
    29  H    4.436734   2.119176   1.760590   0.000000
    30  H    2.106595   2.113693   3.856295   3.763402   0.000000
    31  H    3.059627   1.009191   2.884786   2.234493   2.150802
    32  O    1.219959   2.656617   3.752852   4.620471   3.057950
    33  O    1.302694   3.656206   4.799913   5.590323   2.709554
    34  H    1.908381   3.902353   5.043550   5.694699   2.525113
    35  Cu   2.776613   2.073954   2.933669   3.491086   3.655386
    36  Cl   4.246730   4.295329   4.543251   5.456976   5.710667
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.297663   0.000000
    33  O    4.213185   2.169668   0.000000
    34  H    4.382649   2.998052   0.960470   0.000000
    35  Cu   2.550825   2.006275   4.018800   4.677985   0.000000
    36  Cl   4.807902   3.075272   5.187300   6.052576   2.264239
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.67D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.605018    1.759869    0.856007
      2          6           0        2.190294    1.423906    1.370587
      3          6           0        3.787370    0.919892   -0.428368
      4          1           0        4.348826    1.507916    1.603346
      5          1           0        3.703232    2.816996    0.637149
      6          6           0        2.603598   -0.044970   -0.367440
      7          1           0        4.739523    0.401031   -0.448356
      8          1           0        3.721883    1.549418   -1.311638
      9          7           0        1.513444    0.739223    0.241982
     10          1           0        1.615603    2.292301    1.665538
     11          1           0        2.221319    0.728443    2.199874
     12          1           0        1.271773    1.460437   -0.427030
     13          6           0        2.086823   -0.714094   -1.615543
     14          1           0        2.831329   -0.855302    0.324041
     15          8           0        0.907652   -0.949808   -1.745690
     16          8           0        2.941462   -1.088548   -2.542516
     17          1           0        3.847070   -0.838606   -2.348459
     18          6           0       -1.609519    2.215803    0.153371
     19          6           0       -3.042412    2.602465   -0.167908
     20          6           0       -3.762477    1.259758   -0.138506
     21          1           0       -3.103828    3.046050   -1.158161
     22          1           0       -3.449067    3.306225    0.549594
     23          6           0       -2.733960    0.313426   -0.791462
     24          1           0       -4.701588    1.264637   -0.678946
     25          1           0       -3.958733    0.960423    0.887508
     26          6           0       -2.763976   -1.081801   -0.233358
     27          7           0       -1.397137    0.909068   -0.544274
     28          1           0       -1.479886    2.068875    1.220626
     29          1           0       -0.872519    2.931307   -0.188982
     30          1           0       -2.911450    0.246542   -1.861701
     31          1           0       -0.975545    1.085465   -1.444057
     32          8           0       -1.799754   -1.564476    0.337255
     33          8           0       -3.843286   -1.801519   -0.352126
     34          1           0       -4.556159   -1.364735   -0.824920
     35         29           0       -0.150582   -0.426358    0.437573
     36         17           0        0.791047   -1.792459    1.978314
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5088242      0.2357752      0.2188077
 Leave Link  202 at Mon Mar 28 04:53:38 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2158.5401302565 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2571
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.49D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     180
 GePol: Fraction of low-weight points (<1% of avg)   =       7.00%
 GePol: Cavity surface area                          =    339.089 Ang**2
 GePol: Cavity volume                                =    369.865 Ang**3
 Leave Link  301 at Mon Mar 28 04:53:39 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.32D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  2.23D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   481   481   481   481   481 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Mon Mar 28 04:53:43 2022, MaxMem=  1073741824 cpu:        12.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar 28 04:53:43 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-3315.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999044   -0.043548   -0.000903    0.003652 Ang=  -5.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999959   -0.008639   -0.000299    0.002542 Ang=  -1.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 9.60D-02
 Max alpha theta=  1.862 degrees.
 Max  beta theta=  1.852 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Mon Mar 28 04:54:24 2022, MaxMem=  1073741824 cpu:       120.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19830123.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2559.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.15D-15 for   2350    634.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.22D-15 for    624.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.90D-10 for   2054   2051.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.99D-15 for    624.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.25D-14 for   2335    624.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   1231.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.99D-16 for   2533    847.
 E= -2902.31306575562    
 DIIS: error= 9.38D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.31306575562     IErMin= 1 ErrMin= 9.38D-03
 ErrMax= 9.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 1.83D-01
 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.38D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   123.790 Goal=   None    Shift=    0.000
 Gap=   217.191 Goal=   None    Shift=    0.000
 GapD=  123.790 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.20D-03 MaxDP=8.75D-01              OVMax= 1.04D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.18D-03    CP:  1.01D+00
 E= -2902.31949315380     Delta-E=       -0.006427398180 Rises=F Damp=F
 DIIS: error= 2.87D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31949315380     IErMin= 2 ErrMin= 2.87D-04
 ErrMax= 2.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-04 BMatP= 1.83D-01
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
 Coeff-Com: -0.920D-02 0.101D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.918D-02 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.64D-04 MaxDP=6.96D-02 DE=-6.43D-03 OVMax= 3.44D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.91D-04    CP:  1.01D+00  1.08D+00
 E= -2902.31972531609     Delta-E=       -0.000232162293 Rises=F Damp=F
 DIIS: error= 8.06D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.31972531609     IErMin= 3 ErrMin= 8.06D-05
 ErrMax= 8.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 4.17D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-02 0.625D-01 0.940D+00
 Coeff:     -0.238D-02 0.625D-01 0.940D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.83D-04 MaxDP=2.82D-02 DE=-2.32D-04 OVMax= 1.46D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.95D-05    CP:  1.01D+00  1.09D+00  1.06D+00
 E= -2902.31973835269     Delta-E=       -0.000013036594 Rises=F Damp=F
 DIIS: error= 6.91D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31973835269     IErMin= 4 ErrMin= 6.91D-05
 ErrMax= 6.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-05 BMatP= 6.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-03-0.136D+00 0.556D+00 0.579D+00
 Coeff:      0.152D-03-0.136D+00 0.556D+00 0.579D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.86D-05 MaxDP=9.95D-03 DE=-1.30D-05 OVMax= 8.17D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.94D-05    CP:  1.01D+00  1.09D+00  1.19D+00  6.75D-01
 E= -2902.31975167918     Delta-E=       -0.000013326490 Rises=F Damp=F
 DIIS: error= 1.79D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31975167918     IErMin= 5 ErrMin= 1.79D-05
 ErrMax= 1.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 6.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-03-0.500D-01 0.156D+00 0.196D+00 0.698D+00
 Coeff:      0.143D-03-0.500D-01 0.156D+00 0.196D+00 0.698D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.45D-05 MaxDP=4.18D-03 DE=-1.33D-05 OVMax= 3.48D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  1.01D+00  1.09D+00  1.20D+00  7.64D-01  8.81D-01
 E= -2902.31975264986     Delta-E=       -0.000000970680 Rises=F Damp=F
 DIIS: error= 1.54D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31975264986     IErMin= 6 ErrMin= 1.54D-05
 ErrMax= 1.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-07 BMatP= 1.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.478D-06 0.264D-01-0.125D+00-0.120D+00 0.251D+00 0.968D+00
 Coeff:     -0.478D-06 0.264D-01-0.125D+00-0.120D+00 0.251D+00 0.968D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=1.94D-03 DE=-9.71D-07 OVMax= 5.48D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  1.01D+00  1.09D+00  1.23D+00  7.25D-01  1.24D+00
                    CP:  7.60D-01
 E= -2902.31975353958     Delta-E=       -0.000000889719 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31975353958     IErMin= 7 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-07 BMatP= 7.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-04 0.229D-01-0.896D-01-0.967D-01-0.351D-01 0.442D+00
 Coeff-Com:  0.756D+00
 Coeff:     -0.313D-04 0.229D-01-0.896D-01-0.967D-01-0.351D-01 0.442D+00
 Coeff:      0.756D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=1.65D-03 DE=-8.90D-07 OVMax= 3.98D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.34D-06    CP:  1.01D+00  1.09D+00  1.22D+00  7.74D-01  1.27D+00
                    CP:  1.41D+00  8.60D-01
 E= -2902.31975402384     Delta-E=       -0.000000484267 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31975402384     IErMin= 8 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 3.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-04-0.770D-02 0.455D-01 0.391D-01-0.183D+00-0.492D+00
 Coeff-Com:  0.321D+00 0.128D+01
 Coeff:     -0.141D-04-0.770D-02 0.455D-01 0.391D-01-0.183D+00-0.492D+00
 Coeff:      0.321D+00 0.128D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=1.72D-03 DE=-4.84D-07 OVMax= 7.04D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.48D-06    CP:  1.01D+00  1.09D+00  1.22D+00  7.88D-01  1.42D+00
                    CP:  1.78D+00  1.30D+00  2.09D+00
 E= -2902.31975469081     Delta-E=       -0.000000666964 Rises=F Damp=F
 DIIS: error= 8.70D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31975469081     IErMin= 9 ErrMin= 8.70D-06
 ErrMax= 8.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 2.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.270D-04-0.290D-01 0.120D+00 0.125D+00-0.515D-01-0.738D+00
 Coeff-Com: -0.615D+00 0.640D+00 0.155D+01
 Coeff:      0.270D-04-0.290D-01 0.120D+00 0.125D+00-0.515D-01-0.738D+00
 Coeff:     -0.615D+00 0.640D+00 0.155D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=3.02D-03 DE=-6.67D-07 OVMax= 1.11D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.60D-06    CP:  1.01D+00  1.10D+00  1.23D+00  8.15D-01  1.54D+00
                    CP:  2.55D+00  1.88D+00  3.00D+00  1.76D+00
 E= -2902.31975534054     Delta-E=       -0.000000649733 Rises=F Damp=F
 DIIS: error= 4.11D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31975534054     IErMin=10 ErrMin= 4.11D-06
 ErrMax= 4.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-08 BMatP= 1.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-04-0.975D-02 0.320D-01 0.379D-01 0.725D-01-0.842D-01
 Coeff-Com: -0.460D+00-0.355D+00 0.704D+00 0.106D+01
 Coeff:      0.207D-04-0.975D-02 0.320D-01 0.379D-01 0.725D-01-0.842D-01
 Coeff:     -0.460D+00-0.355D+00 0.704D+00 0.106D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=1.65D-03 DE=-6.50D-07 OVMax= 6.84D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.98D-06    CP:  1.01D+00  1.10D+00  1.23D+00  8.30D-01  1.62D+00
                    CP:  2.96D+00  2.25D+00  3.00D+00  2.47D+00  1.88D+00
 E= -2902.31975549429     Delta-E=       -0.000000153749 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31975549429     IErMin=11 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 4.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-06 0.313D-02-0.148D-01-0.140D-01 0.228D-01 0.121D+00
 Coeff-Com: -0.674D-02-0.166D+00-0.156D+00 0.256D+00 0.954D+00
 Coeff:     -0.235D-06 0.313D-02-0.148D-01-0.140D-01 0.228D-01 0.121D+00
 Coeff:     -0.674D-02-0.166D+00-0.156D+00 0.256D+00 0.954D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.82D-06 MaxDP=7.25D-04 DE=-1.54D-07 OVMax= 1.44D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  1.01D+00  1.10D+00  1.23D+00  8.44D-01  1.63D+00
                    CP:  3.00D+00  2.23D+00  3.00D+00  2.73D+00  2.11D+00
                    CP:  1.21D+00
 E= -2902.31975550239     Delta-E=       -0.000000008097 Rises=F Damp=F
 DIIS: error= 7.78D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31975550239     IErMin=12 ErrMin= 7.78D-07
 ErrMax= 7.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 4.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-05 0.218D-02-0.908D-02-0.919D-02 0.357D-02 0.595D-01
 Coeff-Com:  0.326D-01-0.380D-01-0.128D+00 0.238D-01 0.409D+00 0.653D+00
 Coeff:     -0.183D-05 0.218D-02-0.908D-02-0.919D-02 0.357D-02 0.595D-01
 Coeff:      0.326D-01-0.380D-01-0.128D+00 0.238D-01 0.409D+00 0.653D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.78D-07 MaxDP=6.53D-05 DE=-8.10D-09 OVMax= 1.43D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.25D-07    CP:  1.01D+00  1.10D+00  1.23D+00  8.45D-01  1.63D+00
                    CP:  3.00D+00  2.24D+00  3.00D+00  2.73D+00  2.15D+00
                    CP:  1.19D+00  1.03D+00
 E= -2902.31975550323     Delta-E=       -0.000000000842 Rises=F Damp=F
 DIIS: error= 7.54D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31975550323     IErMin=13 ErrMin= 7.54D-07
 ErrMax= 7.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.542D-06-0.466D-04 0.637D-03 0.429D-03-0.470D-02-0.102D-01
 Coeff-Com:  0.116D-01 0.307D-01-0.575D-02-0.536D-01-0.971D-01 0.207D+00
 Coeff-Com:  0.921D+00
 Coeff:     -0.542D-06-0.466D-04 0.637D-03 0.429D-03-0.470D-02-0.102D-01
 Coeff:      0.116D-01 0.307D-01-0.575D-02-0.536D-01-0.971D-01 0.207D+00
 Coeff:      0.921D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.50D-07 MaxDP=5.61D-05 DE=-8.42D-10 OVMax= 1.33D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  1.01D+00  1.10D+00  1.23D+00  8.46D-01  1.62D+00
                    CP:  3.00D+00  2.24D+00  3.00D+00  2.75D+00  2.16D+00
                    CP:  1.20D+00  1.10D+00  1.38D+00
 E= -2902.31975550380     Delta-E=       -0.000000000572 Rises=F Damp=F
 DIIS: error= 6.63D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31975550380     IErMin=14 ErrMin= 6.63D-07
 ErrMax= 6.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 4.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-05-0.131D-02 0.547D-02 0.555D-02-0.244D-02-0.361D-01
 Coeff-Com: -0.200D-01 0.279D-01 0.733D-01-0.172D-01-0.257D+00-0.376D+00
 Coeff-Com:  0.985D-01 0.150D+01
 Coeff:      0.105D-05-0.131D-02 0.547D-02 0.555D-02-0.244D-02-0.361D-01
 Coeff:     -0.200D-01 0.279D-01 0.733D-01-0.172D-01-0.257D+00-0.376D+00
 Coeff:      0.985D-01 0.150D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.44D-07 MaxDP=1.67D-04 DE=-5.72D-10 OVMax= 2.22D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.03D-07    CP:  1.01D+00  1.10D+00  1.23D+00  8.48D-01  1.62D+00
                    CP:  3.00D+00  2.22D+00  3.00D+00  2.78D+00  2.16D+00
                    CP:  1.24D+00  1.23D+00  1.65D+00  2.28D+00
 E= -2902.31975550493     Delta-E=       -0.000000001129 Rises=F Damp=F
 DIIS: error= 5.11D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31975550493     IErMin=15 ErrMin= 5.11D-07
 ErrMax= 5.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 2.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.623D-06-0.119D-03 0.831D-04 0.291D-03 0.433D-02 0.484D-02
 Coeff-Com: -0.131D-01-0.256D-01 0.152D-01 0.481D-01 0.511D-01-0.241D+00
 Coeff-Com: -0.835D+00 0.187D+00 0.180D+01
 Coeff:      0.623D-06-0.119D-03 0.831D-04 0.291D-03 0.433D-02 0.484D-02
 Coeff:     -0.131D-01-0.256D-01 0.152D-01 0.481D-01 0.511D-01-0.241D+00
 Coeff:     -0.835D+00 0.187D+00 0.180D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=2.78D-04 DE=-1.13D-09 OVMax= 3.40D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  1.01D+00  1.10D+00  1.23D+00  8.50D-01  1.62D+00
                    CP:  3.00D+00  2.20D+00  3.00D+00  2.83D+00  2.16D+00
                    CP:  1.29D+00  1.37D+00  1.87D+00  3.00D+00  2.61D+00
 E= -2902.31975550588     Delta-E=       -0.000000000945 Rises=F Damp=F
 DIIS: error= 2.70D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31975550588     IErMin=16 ErrMin= 2.70D-07
 ErrMax= 2.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-11 BMatP= 1.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.462D-06 0.815D-03-0.354D-02-0.353D-02 0.349D-02 0.238D-01
 Coeff-Com:  0.115D-01-0.318D-01-0.390D-01 0.270D-01 0.190D+00 0.154D+00
 Coeff-Com: -0.369D+00-0.904D+00 0.665D+00 0.127D+01
 Coeff:     -0.462D-06 0.815D-03-0.354D-02-0.353D-02 0.349D-02 0.238D-01
 Coeff:      0.115D-01-0.318D-01-0.390D-01 0.270D-01 0.190D+00 0.154D+00
 Coeff:     -0.369D+00-0.904D+00 0.665D+00 0.127D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.17D-07 MaxDP=1.67D-04 DE=-9.45D-10 OVMax= 2.69D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.55D-07    CP:  1.01D+00  1.10D+00  1.23D+00  8.51D-01  1.62D+00
                    CP:  3.00D+00  2.20D+00  3.00D+00  2.85D+00  2.15D+00
                    CP:  1.30D+00  1.39D+00  1.87D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00
 E= -2902.31975550618     Delta-E=       -0.000000000306 Rises=F Damp=F
 DIIS: error= 8.36D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31975550618     IErMin=17 ErrMin= 8.36D-08
 ErrMax= 8.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 7.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-06 0.320D-03-0.128D-02-0.134D-02 0.317D-03 0.670D-02
 Coeff-Com:  0.888D-02-0.691D-02-0.161D-01-0.357D-02 0.552D-01 0.114D+00
 Coeff-Com:  0.796D-01-0.364D+00-0.219D+00 0.432D+00 0.914D+00
 Coeff:     -0.321D-06 0.320D-03-0.128D-02-0.134D-02 0.317D-03 0.670D-02
 Coeff:      0.888D-02-0.691D-02-0.161D-01-0.357D-02 0.552D-01 0.114D+00
 Coeff:      0.796D-01-0.364D+00-0.219D+00 0.432D+00 0.914D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.15D-07 MaxDP=5.79D-05 DE=-3.06D-10 OVMax= 8.27D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.60D-08    CP:  1.01D+00  1.10D+00  1.23D+00  8.51D-01  1.62D+00
                    CP:  3.00D+00  2.20D+00  3.00D+00  2.85D+00  2.15D+00
                    CP:  1.32D+00  1.38D+00  1.75D+00  3.00D+00  3.00D+00
                    CP:  2.46D+00  1.46D+00
 E= -2902.31975550614     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 2.06D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2902.31975550618     IErMin=18 ErrMin= 2.06D-08
 ErrMax= 2.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 1.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.681D-07-0.177D-03 0.792D-03 0.766D-03-0.943D-03-0.602D-02
 Coeff-Com: -0.556D-03 0.725D-02 0.864D-02-0.983D-02-0.443D-01-0.199D-01
 Coeff-Com:  0.126D+00 0.191D+00-0.243D+00-0.300D+00 0.219D+00 0.107D+01
 Coeff:      0.681D-07-0.177D-03 0.792D-03 0.766D-03-0.943D-03-0.602D-02
 Coeff:     -0.556D-03 0.725D-02 0.864D-02-0.983D-02-0.443D-01-0.199D-01
 Coeff:      0.126D+00 0.191D+00-0.243D+00-0.300D+00 0.219D+00 0.107D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=2.98D-05 DE= 4.73D-11 OVMax= 3.12D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.96D-08    CP:  1.01D+00  1.10D+00  1.23D+00  8.51D-01  1.62D+00
                    CP:  3.00D+00  2.20D+00  3.00D+00  2.86D+00  2.14D+00
                    CP:  1.32D+00  1.37D+00  1.65D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  1.67D+00  1.48D+00
 E= -2902.31975550624     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.31975550624     IErMin=19 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-13 BMatP= 3.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-07-0.807D-04 0.339D-03 0.340D-03-0.218D-03-0.216D-02
 Coeff-Com: -0.123D-02 0.214D-02 0.415D-02-0.144D-02-0.162D-01-0.199D-01
 Coeff-Com:  0.113D-01 0.875D-01-0.106D-01-0.120D+00-0.927D-01 0.192D+00
 Coeff-Com:  0.967D+00
 Coeff:      0.611D-07-0.807D-04 0.339D-03 0.340D-03-0.218D-03-0.216D-02
 Coeff:     -0.123D-02 0.214D-02 0.415D-02-0.144D-02-0.162D-01-0.199D-01
 Coeff:      0.113D-01 0.875D-01-0.106D-01-0.120D+00-0.927D-01 0.192D+00
 Coeff:      0.967D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.73D-08 MaxDP=8.22D-06 DE=-1.01D-10 OVMax= 6.92D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.78D-09    CP:  1.01D+00  1.10D+00  1.23D+00  8.51D-01  1.62D+00
                    CP:  3.00D+00  2.20D+00  3.00D+00  2.86D+00  2.14D+00
                    CP:  1.32D+00  1.36D+00  1.64D+00  3.00D+00  3.00D+00
                    CP:  2.62D+00  1.70D+00  1.52D+00  1.17D+00
 E= -2902.31975550621     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.31975550624     IErMin=20 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-13 BMatP= 5.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-07 0.323D-04-0.146D-03-0.141D-03 0.185D-03 0.117D-02
 Coeff-Com: -0.223D-05-0.142D-02-0.157D-02 0.204D-02 0.854D-02 0.296D-02
 Coeff-Com: -0.273D-01-0.354D-01 0.528D-01 0.583D-01-0.584D-01-0.227D+00
 Coeff-Com:  0.914D-01 0.113D+01
 Coeff:     -0.104D-07 0.323D-04-0.146D-03-0.141D-03 0.185D-03 0.117D-02
 Coeff:     -0.223D-05-0.142D-02-0.157D-02 0.204D-02 0.854D-02 0.296D-02
 Coeff:     -0.273D-01-0.354D-01 0.528D-01 0.583D-01-0.584D-01-0.227D+00
 Coeff:      0.914D-01 0.113D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.48D-08 MaxDP=3.38D-06 DE= 2.82D-11 OVMax= 4.06D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.31975550610     Delta-E=        0.000000000108 Rises=F Damp=F
 DIIS: error= 9.02D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.31975550624     IErMin=20 ErrMin= 9.02D-09
 ErrMax= 9.02D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 2.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-04-0.133D-03-0.133D-03 0.916D-04 0.888D-03 0.388D-03
 Coeff-Com: -0.856D-03-0.163D-02 0.738D-03 0.662D-02 0.729D-02-0.687D-02
 Coeff-Com: -0.344D-01 0.883D-02 0.490D-01 0.271D-01-0.947D-01-0.337D+00
 Coeff-Com:  0.124D+00 0.125D+01
 Coeff:      0.313D-04-0.133D-03-0.133D-03 0.916D-04 0.888D-03 0.388D-03
 Coeff:     -0.856D-03-0.163D-02 0.738D-03 0.662D-02 0.729D-02-0.687D-02
 Coeff:     -0.344D-01 0.883D-02 0.490D-01 0.271D-01-0.947D-01-0.337D+00
 Coeff:      0.124D+00 0.125D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=4.58D-06 DE= 1.08D-10 OVMax= 4.18D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.00D+00
 E= -2902.31975550615     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 7.13D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2902.31975550624     IErMin=20 ErrMin= 7.13D-09
 ErrMax= 7.13D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-14 BMatP= 1.36D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.685D-05 0.255D-05-0.769D-04-0.197D-03 0.250D-03 0.486D-03
 Coeff-Com:  0.277D-04-0.101D-02-0.224D-02 0.152D-02 0.142D-01 0.897D-02
 Coeff-Com: -0.292D-01-0.211D-01 0.415D-01 0.118D+00-0.771D-01-0.719D+00
 Coeff-Com: -0.101D+00 0.177D+01
 Coeff:      0.685D-05 0.255D-05-0.769D-04-0.197D-03 0.250D-03 0.486D-03
 Coeff:      0.277D-04-0.101D-02-0.224D-02 0.152D-02 0.142D-01 0.897D-02
 Coeff:     -0.292D-01-0.211D-01 0.415D-01 0.118D+00-0.771D-01-0.719D+00
 Coeff:     -0.101D+00 0.177D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.61D-08 MaxDP=3.84D-06 DE=-4.91D-11 OVMax= 6.61D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  1.27D+00
 E= -2902.31975550606     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 4.48D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2902.31975550624     IErMin=20 ErrMin= 4.48D-09
 ErrMax= 4.48D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-14 BMatP= 7.96D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.25D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.32D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.52D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.94D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.18D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.368D-04-0.477D-05-0.405D-03-0.662D-03 0.777D-04 0.436D-02
 Coeff-Com: -0.385D-03-0.849D-02-0.579D-02 0.237D-01 0.124D+00-0.688D-01
 Coeff-Com: -0.578D+00 0.792D-01 0.143D+01
 Coeff:      0.368D-04-0.477D-05-0.405D-03-0.662D-03 0.777D-04 0.436D-02
 Coeff:     -0.385D-03-0.849D-02-0.579D-02 0.237D-01 0.124D+00-0.688D-01
 Coeff:     -0.578D+00 0.792D-01 0.143D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.70D-08 MaxDP=7.24D-06 DE= 8.91D-11 OVMax= 5.05D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.48D-09    CP:  1.00D+00  8.58D-01  2.10D+00
 E= -2902.31975550615     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 2.34D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2902.31975550624     IErMin=16 ErrMin= 2.34D-09
 ErrMax= 2.34D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-14 BMatP= 3.44D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.94D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.515D-04 0.686D-04-0.768D-03-0.309D-02 0.755D-03 0.789D-02
 Coeff-Com:  0.545D-03-0.198D-01-0.326D-01 0.927D-01 0.273D+00-0.210D+00
 Coeff-Com: -0.791D+00 0.649D+00 0.103D+01
 Coeff:      0.515D-04 0.686D-04-0.768D-03-0.309D-02 0.755D-03 0.789D-02
 Coeff:      0.545D-03-0.198D-01-0.326D-01 0.927D-01 0.273D+00-0.210D+00
 Coeff:     -0.791D+00 0.649D+00 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.58D-08 MaxDP=3.91D-06 DE=-9.00D-11 OVMax= 3.47D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.15D-09    CP:  1.00D+00  6.60D-01  2.77D+00  1.23D+00
 E= -2902.31975550614     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 9.67D-10 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2902.31975550624     IErMin=16 ErrMin= 9.67D-10
 ErrMax= 9.67D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-15 BMatP= 1.55D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.52D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.133D-03-0.629D-04-0.726D-03-0.851D-03 0.178D-02 0.189D-02
 Coeff-Com: -0.168D-02-0.985D-02-0.204D-01 0.530D-01 0.126D+00-0.117D+00
 Coeff-Com: -0.312D+00 0.979D-01 0.118D+01
 Coeff:      0.133D-03-0.629D-04-0.726D-03-0.851D-03 0.178D-02 0.189D-02
 Coeff:     -0.168D-02-0.985D-02-0.204D-01 0.530D-01 0.126D+00-0.117D+00
 Coeff:     -0.312D+00 0.979D-01 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.50D-09 MaxDP=2.45D-07 DE= 7.28D-12 OVMax= 1.39D-07

 Error on total polarization charges =  0.01523
 SCF Done:  E(UBHandHLYP) =  -2902.31975551     A.U. after   25 cycles
            NFock= 25  Conv=0.25D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892779588728D+03 PE=-1.117928072072D+04 EE= 3.225641246225D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Mar 28 05:30:11 2022, MaxMem=  1073741824 cpu:      6477.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.14737054D+03


 **** Warning!!: The largest beta MO coefficient is  0.13999604D+03

 Leave Link  801 at Mon Mar 28 05:30:11 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Mon Mar 28 05:30:16 2022, MaxMem=  1073741824 cpu:        12.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Mar 28 05:30:16 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     244
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Mar 28 06:16:28 2022, MaxMem=  1073741824 cpu:      8728.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.54D+02 2.09D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.24D+01 5.33D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.14D-01 1.05D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.78D-03 3.88D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.43D-05 5.85D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 5.03D-07 4.48D-05.
    108 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.38D-09 3.11D-06.
     40 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 3.56D-11 3.61D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 2.53D-13 2.99D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 9.77D-15 7.21D-09.
      3 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 5.41D-14 1.66D-08.
      1 vectors produced by pass 11 Test12= 6.73D-14 1.00D-09 XBig12= 2.36D-15 2.81D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   806 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Mar 28 09:35:39 2022, MaxMem=  1073741824 cpu:     38443.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     244
 Leave Link  701 at Mon Mar 28 09:37:04 2022, MaxMem=  1073741824 cpu:       252.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar 28 09:37:04 2022, MaxMem=  1073741824 cpu:         0.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar 28 10:06:31 2022, MaxMem=  1073741824 cpu:      6086.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.17952826D+00 5.26911582D+00-2.73047524D+00
 Polarizability= 2.28622632D+02 8.98717974D-01 1.98172790D+02
                 8.11208860D+00-2.34720434D+00 1.88271503D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000042044   -0.000047311    0.000013484
      2        6          -0.000219946   -0.000180300    0.000025429
      3        6          -0.000003629   -0.000004000    0.000049030
      4        1           0.000005451    0.000000704    0.000039339
      5        1          -0.000012907   -0.000013255    0.000011958
      6        6          -0.000047293   -0.000044736    0.000129253
      7        1           0.000028259    0.000019905   -0.000057684
      8        1          -0.000062687    0.000081262    0.000202462
      9        7           0.000082828    0.000208018   -0.000021709
     10        1          -0.000039075   -0.000090223    0.000114382
     11        1           0.000035932    0.000062923   -0.000016703
     12        1           0.000041234   -0.000073042   -0.000190909
     13        6           0.000046911    0.000054277   -0.000004612
     14        1           0.000007206   -0.000152177    0.000040342
     15        8           0.000087317    0.000066458   -0.000051999
     16        8           0.000054817   -0.000027363   -0.000042029
     17        1          -0.000008206    0.000000715   -0.000073980
     18        6          -0.000133463   -0.000254325    0.000023159
     19        6          -0.000001818   -0.000057004   -0.000110808
     20        6          -0.000041447    0.000059168   -0.000235060
     21        1           0.000013420   -0.000033394    0.000122386
     22        1          -0.000022651    0.000009906    0.000040977
     23        6           0.000179218    0.000073394    0.000070606
     24        1          -0.000018360    0.000007054   -0.000093879
     25        1           0.000102885    0.000131504   -0.000078102
     26        6           0.000145671   -0.000239719    0.000416426
     27        7           0.000316035   -0.000280957   -0.000223652
     28        1           0.000236218    0.000014888    0.000356459
     29        1           0.000121325    0.000042574   -0.000024125
     30        1           0.000032727   -0.000110518   -0.000344730
     31        1          -0.000062634   -0.000147632    0.000055147
     32        8          -0.000120191    0.000061785   -0.000043444
     33        8          -0.000072572   -0.000005917   -0.000157643
     34        1          -0.000213476    0.000307260    0.000339306
     35       29          -0.000641755    0.000831261   -0.000400559
     36       17           0.000142614   -0.000271183    0.000121481
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000831261 RMS     0.000170185
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Mar 28 10:06:31 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000789597 RMS     0.000141630
 Search for a local minimum.
 Step number   7 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14163D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.92414.
 Iteration  1 RMS(Cart)=  0.04906165 RMS(Int)=  0.00047618
 Iteration  2 RMS(Cart)=  0.00097515 RMS(Int)=  0.00000550
 Iteration  3 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000550
 ITry= 1 IFail=0 DXMaxC= 1.90D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91478   0.00001   0.00061   0.00000   0.00061   2.91539
    R2        2.92049   0.00001   0.00033   0.00000   0.00033   2.92081
    R3        2.04863  -0.00002  -0.00003   0.00000  -0.00003   2.04860
    R4        2.04847  -0.00001  -0.00001   0.00000  -0.00001   2.04846
    R5        2.80334  -0.00011  -0.00043   0.00000  -0.00043   2.80291
    R6        2.04525  -0.00011  -0.00007   0.00000  -0.00007   2.04519
    R7        2.04610  -0.00002   0.00020   0.00000   0.00020   2.04630
    R8        2.88824   0.00008  -0.00043   0.00000  -0.00043   2.88782
    R9        2.04947  -0.00003  -0.00011   0.00000  -0.00011   2.04936
   R10        2.05343   0.00020  -0.00007   0.00000  -0.00007   2.05336
   R11        2.78681  -0.00009  -0.00001   0.00000  -0.00001   2.78680
   R12        2.84876  -0.00016  -0.00116   0.00000  -0.00116   2.84759
   R13        2.05854   0.00008   0.00010   0.00000   0.00010   2.05863
   R14        1.91426  -0.00018   0.00020   0.00000   0.00020   1.91446
   R15        3.85700  -0.00009  -0.00242   0.00000  -0.00242   3.85458
   R16        2.28567   0.00006   0.00037   0.00000   0.00037   2.28604
   R17        2.48548  -0.00011  -0.00053   0.00000  -0.00053   2.48494
   R18        1.81281   0.00003   0.00006   0.00000   0.00006   1.81287
   R19        2.86959  -0.00012  -0.00016   0.00000  -0.00016   2.86943
   R20        2.82789  -0.00020   0.00069   0.00000   0.00069   2.82858
   R21        2.05053  -0.00039   0.00004   0.00000   0.00004   2.05057
   R22        2.04608  -0.00006  -0.00051   0.00000  -0.00051   2.04556
   R23        2.87972  -0.00017  -0.00013   0.00000  -0.00014   2.87959
   R24        2.05376   0.00011   0.00015   0.00000   0.00015   2.05391
   R25        2.04881  -0.00003   0.00000   0.00000   0.00000   2.04881
   R26        2.91517   0.00018   0.00023   0.00000   0.00023   2.91540
   R27        2.04757  -0.00006  -0.00031   0.00000  -0.00031   2.04726
   R28        2.05348   0.00005   0.00009   0.00000   0.00009   2.05357
   R29        2.84028  -0.00042  -0.00076   0.00000  -0.00077   2.83951
   R30        2.80482  -0.00001   0.00007   0.00000   0.00006   2.80488
   R31        2.05397  -0.00030  -0.00056   0.00000  -0.00056   2.05341
   R32        2.30539   0.00013  -0.00042   0.00000  -0.00043   2.30496
   R33        2.46173  -0.00040   0.00029   0.00000   0.00029   2.46202
   R34        1.90709   0.00007   0.00007   0.00000   0.00007   1.90717
   R35        3.91921   0.00014   0.00343   0.00000   0.00344   3.92265
   R36        3.79131   0.00008   0.00434   0.00000   0.00434   3.79566
   R37        1.81502   0.00015   0.00031   0.00000   0.00031   1.81534
   R38        4.27879   0.00000   0.00236   0.00000   0.00236   4.28115
    A1        1.84117   0.00002   0.00011   0.00000   0.00011   1.84128
    A2        1.92698  -0.00002   0.00025   0.00000   0.00025   1.92723
    A3        1.94214   0.00001  -0.00024   0.00000  -0.00024   1.94191
    A4        1.94512   0.00000  -0.00026   0.00000  -0.00026   1.94485
    A5        1.93003  -0.00002   0.00007   0.00000   0.00007   1.93010
    A6        1.87933   0.00000   0.00006   0.00000   0.00006   1.87940
    A7        1.83921   0.00000  -0.00099   0.00000  -0.00099   1.83822
    A8        1.98578   0.00007  -0.00006   0.00000  -0.00006   1.98572
    A9        1.94888  -0.00004   0.00048   0.00000   0.00048   1.94936
   A10        1.91281  -0.00006  -0.00010   0.00000  -0.00011   1.91270
   A11        1.87477   0.00003   0.00057   0.00000   0.00057   1.87534
   A12        1.89848   0.00000   0.00011   0.00000   0.00011   1.89859
   A13        1.79117  -0.00008  -0.00109   0.00000  -0.00109   1.79008
   A14        1.95944   0.00004  -0.00018   0.00000  -0.00018   1.95926
   A15        1.93216  -0.00001   0.00157   0.00000   0.00157   1.93372
   A16        1.95918   0.00003   0.00056   0.00000   0.00056   1.95974
   A17        1.92993   0.00005  -0.00036   0.00000  -0.00036   1.92956
   A18        1.89135  -0.00002  -0.00046   0.00000  -0.00046   1.89089
   A19        1.82691   0.00004  -0.00027   0.00000  -0.00027   1.82664
   A20        2.10914   0.00006   0.00148   0.00000   0.00148   2.11062
   A21        1.91027   0.00007   0.00009   0.00000   0.00009   1.91036
   A22        1.90155  -0.00014   0.00116   0.00000   0.00116   1.90272
   A23        1.86271   0.00000  -0.00102   0.00000  -0.00102   1.86169
   A24        1.84111  -0.00004  -0.00169   0.00000  -0.00169   1.83942
   A25        1.79522   0.00002  -0.00115   0.00000  -0.00115   1.79406
   A26        1.85741  -0.00002  -0.00089   0.00000  -0.00089   1.85652
   A27        2.16839   0.00031   0.00814   0.00000   0.00814   2.17653
   A28        1.85671   0.00004   0.00066   0.00000   0.00066   1.85737
   A29        1.91624  -0.00033  -0.00652   0.00000  -0.00653   1.90971
   A30        1.84977  -0.00004  -0.00088   0.00000  -0.00088   1.84890
   A31        2.10574  -0.00006  -0.00013   0.00000  -0.00013   2.10560
   A32        2.07960  -0.00009  -0.00059   0.00000  -0.00059   2.07901
   A33        2.09690   0.00015   0.00064   0.00000   0.00064   2.09754
   A34        1.97868  -0.00012  -0.00082   0.00000  -0.00082   1.97786
   A35        1.83137   0.00014  -0.00004   0.00000  -0.00004   1.83133
   A36        1.93404  -0.00014  -0.00139   0.00000  -0.00138   1.93265
   A37        1.99011  -0.00009   0.00001   0.00000   0.00001   1.99012
   A38        1.90005   0.00005   0.00018   0.00000   0.00018   1.90024
   A39        1.91032  -0.00003   0.00119   0.00000   0.00119   1.91151
   A40        1.89563   0.00007   0.00009   0.00000   0.00009   1.89572
   A41        1.78998   0.00001  -0.00010   0.00000  -0.00010   1.78988
   A42        1.92840  -0.00002   0.00017   0.00000   0.00017   1.92857
   A43        1.95972   0.00002  -0.00023   0.00000  -0.00023   1.95949
   A44        1.92891   0.00001  -0.00019   0.00000  -0.00019   1.92872
   A45        1.96269  -0.00003   0.00036   0.00000   0.00036   1.96305
   A46        1.89322   0.00001  -0.00001   0.00000  -0.00001   1.89321
   A47        1.78985  -0.00012  -0.00075   0.00000  -0.00075   1.78910
   A48        1.97790  -0.00003   0.00029   0.00000   0.00029   1.97819
   A49        1.92439   0.00004   0.00050   0.00000   0.00050   1.92489
   A50        1.94927   0.00004  -0.00069   0.00000  -0.00069   1.94858
   A51        1.92952   0.00014   0.00114   0.00000   0.00114   1.93066
   A52        1.89194  -0.00006  -0.00042   0.00000  -0.00042   1.89152
   A53        1.98119   0.00013  -0.00071   0.00000  -0.00071   1.98048
   A54        1.85858   0.00004   0.00050   0.00000   0.00050   1.85908
   A55        1.92373   0.00001  -0.00018   0.00000  -0.00018   1.92354
   A56        1.90570  -0.00003   0.00051   0.00000   0.00051   1.90621
   A57        1.88099  -0.00019   0.00056   0.00000   0.00056   1.88155
   A58        1.91321   0.00004  -0.00070   0.00000  -0.00070   1.91250
   A59        2.12371   0.00013   0.00010   0.00000   0.00009   2.12381
   A60        2.08927  -0.00070  -0.00169   0.00000  -0.00169   2.08758
   A61        2.07019   0.00057   0.00159   0.00000   0.00159   2.07178
   A62        1.87575  -0.00011  -0.00081   0.00000  -0.00081   1.87494
   A63        1.89897  -0.00001  -0.00135   0.00000  -0.00135   1.89762
   A64        2.01182   0.00020  -0.00654   0.00000  -0.00654   2.00528
   A65        1.87331  -0.00003  -0.00222   0.00000  -0.00222   1.87109
   A66        1.94098   0.00005   0.00025   0.00000   0.00026   1.94124
   A67        1.85829  -0.00012   0.01082   0.00000   0.01082   1.86911
   A68        2.03603  -0.00005   0.00019   0.00000   0.00021   2.03624
   A69        1.99168  -0.00079  -0.00185   0.00000  -0.00185   1.98983
   A70        1.64782   0.00027   0.01030   0.00000   0.01030   1.65812
   A71        1.64156  -0.00020   0.00528   0.00000   0.00528   1.64684
   A72        1.41773  -0.00010  -0.00139   0.00000  -0.00141   1.41632
   A73        2.85994   0.00011  -0.03214   0.00000  -0.03214   2.82780
   A74        1.60441   0.00012  -0.00182   0.00000  -0.00189   1.60253
   A75        3.06555   0.00016   0.00890   0.00000   0.00890   3.07445
   A76        3.01590  -0.00041  -0.03219   0.00000  -0.03219   2.98371
    D1       -0.25068   0.00000  -0.00222   0.00000  -0.00222  -0.25291
    D2       -2.34656   0.00003  -0.00140   0.00000  -0.00140  -2.34796
    D3        1.77936   0.00001  -0.00188   0.00000  -0.00188   1.77748
    D4       -2.35428  -0.00001  -0.00211   0.00000  -0.00211  -2.35640
    D5        1.83302   0.00002  -0.00129   0.00000  -0.00129   1.83174
    D6       -0.32424   0.00001  -0.00177   0.00000  -0.00177  -0.32601
    D7        1.84305   0.00000  -0.00220   0.00000  -0.00220   1.84085
    D8       -0.25283   0.00002  -0.00137   0.00000  -0.00137  -0.25420
    D9       -2.41010   0.00001  -0.00186   0.00000  -0.00186  -2.41195
   D10       -0.21063   0.00002   0.00005   0.00000   0.00005  -0.21059
   D11       -2.31787   0.00002   0.00014   0.00000   0.00014  -2.31774
   D12        1.84912   0.00003  -0.00026   0.00000  -0.00026   1.84886
   D13        1.88104   0.00001   0.00028   0.00000   0.00028   1.88132
   D14       -0.22620   0.00001   0.00036   0.00000   0.00036  -0.22583
   D15       -2.34239   0.00002  -0.00003   0.00000  -0.00003  -2.34242
   D16       -2.31233   0.00000   0.00023   0.00000   0.00023  -2.31210
   D17        1.86362   0.00000   0.00032   0.00000   0.00032   1.86393
   D18       -0.25258   0.00001  -0.00008   0.00000  -0.00008  -0.25265
   D19        0.63086   0.00000   0.00343   0.00000   0.00343   0.63429
   D20       -1.31773  -0.00004   0.00350   0.00000   0.00350  -1.31423
   D21        2.81486  -0.00021  -0.00087   0.00000  -0.00087   2.81398
   D22        2.77420   0.00005   0.00271   0.00000   0.00271   2.77691
   D23        0.82562   0.00001   0.00277   0.00000   0.00277   0.82839
   D24       -1.32498  -0.00016  -0.00160   0.00000  -0.00160  -1.32658
   D25       -1.44920   0.00004   0.00311   0.00000   0.00311  -1.44609
   D26        2.88540  -0.00001   0.00317   0.00000   0.00317   2.88857
   D27        0.73481  -0.00018  -0.00120   0.00000  -0.00120   0.73360
   D28        0.60756  -0.00002   0.00226   0.00000   0.00226   0.60982
   D29        2.75760  -0.00012   0.00465   0.00000   0.00465   2.76226
   D30       -1.38347  -0.00007   0.00354   0.00000   0.00354  -1.37993
   D31        2.71497  -0.00001   0.00167   0.00000   0.00167   2.71664
   D32       -1.41817  -0.00011   0.00406   0.00000   0.00406  -1.41411
   D33        0.72394  -0.00006   0.00294   0.00000   0.00294   0.72689
   D34       -1.45377   0.00002   0.00120   0.00000   0.00120  -1.45257
   D35        0.69627  -0.00008   0.00359   0.00000   0.00359   0.69987
   D36        2.83838  -0.00003   0.00248   0.00000   0.00248   2.84086
   D37       -0.77951  -0.00001  -0.00398   0.00000  -0.00398  -0.78350
   D38        1.16959  -0.00002  -0.00520   0.00000  -0.00520   1.16439
   D39       -3.11943  -0.00020  -0.00902   0.00000  -0.00902  -3.12845
   D40       -3.05828  -0.00003  -0.00638   0.00000  -0.00638  -3.06466
   D41       -1.10918  -0.00003  -0.00759   0.00000  -0.00759  -1.11677
   D42        0.88499  -0.00022  -0.01141   0.00000  -0.01141   0.87358
   D43        1.24479   0.00008  -0.00446   0.00000  -0.00446   1.24033
   D44       -3.08930   0.00008  -0.00567   0.00000  -0.00567  -3.09497
   D45       -1.09513  -0.00010  -0.00949   0.00000  -0.00949  -1.10462
   D46       -2.54843   0.00008   0.00549   0.00000   0.00549  -2.54294
   D47        0.64004   0.00010   0.00743   0.00000   0.00743   0.64747
   D48       -0.43427   0.00006   0.00730   0.00000   0.00730  -0.42697
   D49        2.75420   0.00008   0.00924   0.00000   0.00924   2.76345
   D50        1.55996  -0.00002   0.00581   0.00000   0.00581   1.56577
   D51       -1.53476   0.00000   0.00775   0.00000   0.00775  -1.52701
   D52        1.93543   0.00032  -0.03944   0.00000  -0.03943   1.89599
   D53       -0.96618   0.00015  -0.01120   0.00000  -0.01121  -0.97738
   D54       -2.21715   0.00027  -0.04097   0.00000  -0.04096  -2.25812
   D55        1.16443   0.00010  -0.01273   0.00000  -0.01274   1.15169
   D56       -0.21855   0.00014  -0.04376   0.00000  -0.04376  -0.26230
   D57       -3.12015  -0.00003  -0.01553   0.00000  -0.01553  -3.13568
   D58       -0.06520   0.00002   0.00415   0.00000   0.00415  -0.06105
   D59        3.12303   0.00005   0.00610   0.00000   0.00610   3.12913
   D60        0.65252   0.00007   0.00138   0.00000   0.00138   0.65390
   D61       -1.40371   0.00007   0.00158   0.00000   0.00158  -1.40213
   D62        2.76336   0.00006   0.00163   0.00000   0.00163   2.76499
   D63       -1.39553   0.00001   0.00187   0.00000   0.00187  -1.39366
   D64        2.83142   0.00000   0.00207   0.00000   0.00207   2.83349
   D65        0.71531  -0.00001   0.00212   0.00000   0.00212   0.71743
   D66        2.74255   0.00008   0.00282   0.00000   0.00282   2.74538
   D67        0.68632   0.00008   0.00302   0.00000   0.00302   0.68934
   D68       -1.42979   0.00006   0.00307   0.00000   0.00307  -1.42672
   D69       -0.36699   0.00007  -0.00044   0.00000  -0.00044  -0.36743
   D70        1.65619  -0.00002  -0.00416   0.00000  -0.00416   1.65203
   D71       -2.54187  -0.00005   0.00446   0.00000   0.00445  -2.53742
   D72        1.70412   0.00001  -0.00198   0.00000  -0.00198   1.70213
   D73       -2.55589  -0.00009  -0.00571   0.00000  -0.00571  -2.56159
   D74       -0.47076  -0.00012   0.00291   0.00000   0.00291  -0.46785
   D75       -2.50946   0.00011  -0.00108   0.00000  -0.00108  -2.51054
   D76       -0.48628   0.00001  -0.00480   0.00000  -0.00480  -0.49108
   D77        1.59884  -0.00002   0.00382   0.00000   0.00382   1.60266
   D78       -0.67633  -0.00004  -0.00137   0.00000  -0.00137  -0.67770
   D79       -2.78026   0.00001  -0.00021   0.00000  -0.00021  -2.78047
   D80        1.37875   0.00007  -0.00024   0.00000  -0.00024   1.37851
   D81        1.37954  -0.00005  -0.00132   0.00000  -0.00132   1.37823
   D82       -0.72439   0.00000  -0.00015   0.00000  -0.00015  -0.72455
   D83       -2.84857   0.00006  -0.00018   0.00000  -0.00018  -2.84875
   D84       -2.78512  -0.00005  -0.00121   0.00000  -0.00121  -2.78633
   D85        1.39413  -0.00001  -0.00005   0.00000  -0.00005   1.39408
   D86       -0.73005   0.00006  -0.00008   0.00000  -0.00008  -0.73013
   D87        2.55986   0.00018   0.00171   0.00000   0.00171   2.56157
   D88        0.46245   0.00011   0.00116   0.00000   0.00116   0.46361
   D89       -1.61150   0.00004   0.00180   0.00000   0.00180  -1.60969
   D90       -1.59974   0.00009   0.00125   0.00000   0.00125  -1.59849
   D91        2.58604   0.00002   0.00069   0.00000   0.00070   2.58674
   D92        0.51209  -0.00006   0.00134   0.00000   0.00134   0.51343
   D93        0.50843   0.00013   0.00103   0.00000   0.00103   0.50946
   D94       -1.58897   0.00007   0.00048   0.00000   0.00048  -1.58850
   D95        2.62026  -0.00001   0.00113   0.00000   0.00113   2.62139
   D96       -2.05343   0.00001   0.01406   0.00000   0.01406  -2.03938
   D97        1.08397   0.00007   0.01156   0.00000   0.01156   1.09553
   D98        0.01706   0.00012   0.01459   0.00000   0.01459   0.03165
   D99       -3.12872   0.00018   0.01209   0.00000   0.01209  -3.11663
   D100       2.09408   0.00004   0.01436   0.00000   0.01436   2.10843
   D101      -1.05170   0.00010   0.01185   0.00000   0.01185  -1.03985
   D102      -0.06252  -0.00012  -0.00049   0.00000  -0.00049  -0.06301
   D103      -2.10256  -0.00005   0.00262   0.00000   0.00262  -2.09995
   D104       2.15452   0.00008  -0.00921   0.00000  -0.00922   2.14530
   D105      -2.20800  -0.00028  -0.00024   0.00000  -0.00024  -2.20824
   D106       2.03514  -0.00021   0.00287   0.00000   0.00287   2.03801
   D107       0.00903  -0.00008  -0.00896   0.00000  -0.00896   0.00007
   D108       2.01830  -0.00006  -0.00080   0.00000  -0.00080   2.01750
   D109      -0.02174   0.00002   0.00230   0.00000   0.00231  -0.01944
   D110      -2.04785   0.00014  -0.00953   0.00000  -0.00953  -2.05737
   D111      -0.03587  -0.00009  -0.01268   0.00000  -0.01267  -0.04854
   D112       3.10987  -0.00015  -0.01019   0.00000  -0.01019   3.09968
   D113       0.02188   0.00017   0.00994   0.00000   0.00994   0.03182
   D114      -3.12377   0.00023   0.00751   0.00000   0.00751  -3.11626
   D115      -1.14656  -0.00033  -0.03495   0.00000  -0.03495  -1.18151
   D116       2.12072   0.00008  -0.00276   0.00000  -0.00276   2.11797
   D117       0.97327   0.00017  -0.04082   0.00000  -0.04082   0.93244
   D118       2.99619  -0.00037  -0.02911   0.00000  -0.02911   2.96708
   D119      -0.01971   0.00003   0.00307   0.00000   0.00308  -0.01663
   D120      -1.16717   0.00013  -0.03498   0.00000  -0.03499  -1.20216
   D121       0.96087  -0.00030  -0.03294   0.00000  -0.03294   0.92793
   D122      -2.05503   0.00010  -0.00076   0.00000  -0.00075  -2.05578
   D123       3.08070   0.00020  -0.03881   0.00000  -0.03882   3.04188
   D124       0.03087   0.00003   0.00504   0.00000   0.00504   0.03590
   D125       2.91611   0.00013  -0.02887   0.00000  -0.02886   2.88725
         Item               Value     Threshold  Converged?
 Maximum Force            0.000790     0.000450     NO 
 RMS     Force            0.000142     0.000300     YES
 Maximum Displacement     0.189869     0.001800     NO 
 RMS     Displacement     0.049065     0.001200     NO 
 Predicted change in Energy=-1.527144D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar 28 10:06:41 2022, MaxMem=  1073741824 cpu:        27.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.603716    1.864173   -0.665051
      2          6           0       -2.187112    1.584393   -1.208243
      3          6           0       -3.793701    0.885840    0.516361
      4          1           0       -4.344897    1.699506   -1.438837
      5          1           0       -3.700488    2.890369   -0.329481
      6          6           0       -2.611351   -0.068166    0.351389
      7          1           0       -4.746970    0.370527    0.473728
      8          1           0       -3.730895    1.410648    1.465733
      9          7           0       -1.516981    0.778551   -0.158701
     10          1           0       -1.609881    2.478969   -1.402760
     11          1           0       -2.215267    0.984810   -2.109511
     12          1           0       -1.280700    1.421556    0.587664
     13          6           0       -2.102846   -0.879772    1.514751
     14          1           0       -2.836128   -0.792781   -0.430380
     15          8           0       -0.923822   -1.126782    1.625697
     16          8           0       -2.964382   -1.365212    2.381505
     17          1           0       -3.869466   -1.099329    2.207012
     18          6           0        1.662454    2.217057   -0.031856
     19          6           0        3.104352    2.552790    0.305575
     20          6           0        3.791984    1.196533    0.206923
     21          1           0        3.177384    2.944062    1.316953
     22          1           0        3.526777    3.282218   -0.376296
     23          6           0        2.741681    0.244358    0.815479
     24          1           0        4.731400    1.151438    0.744637
     25          1           0        3.980152    0.944240   -0.833204
     26          6           0        2.738640   -1.121842    0.189935
     27          7           0        1.418942    0.882746    0.601222
     28          1           0        1.530312    2.125804   -1.105023
     29          1           0        0.943407    2.932958    0.345220
     30          1           0        2.918560    0.121723    1.880568
     31          1           0        1.005866    1.026228    1.510796
     32          8           0        1.768344   -1.547732   -0.414126
     33          8           0        3.797520   -1.875101    0.283663
     34          1           0        4.512509   -1.482890    0.791383
     35         29           0        0.143952   -0.367125   -0.457582
     36         17           0       -0.784483   -1.583762   -2.127983
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542757   0.000000
     3  C    1.545628   2.458326   0.000000
     4  H    1.084071   2.173122   2.188303   0.000000
     5  H    1.083997   2.183598   2.177676   1.750454   0.000000
     6  C    2.398307   2.311577   1.528167   3.055284   3.225327
     7  H    2.198825   3.294750   1.084476   2.363420   2.844270
     8  H    2.182224   3.092508   1.086589   2.982778   2.326648
     9  N    2.406123   1.483239   2.377114   3.237903   3.042472
    10  H    2.213044   1.082265   3.315140   2.844148   2.385752
    11  H    2.188043   1.082856   3.065363   2.344338   3.000923
    12  H    2.676118   2.018262   2.570457   3.684192   2.975557
    13  C    3.812267   3.673405   2.640673   4.516984   4.490836
    14  H    2.775548   2.584038   2.151983   3.082996   3.784559
    15  O    4.623329   4.120387   3.676612   5.392868   5.260237
    16  O    4.485441   4.710691   3.038711   5.088549   5.099143
    17  H    4.135422   4.657966   2.608627   4.620793   4.730754
    18  C    5.315826   4.074716   5.642899   6.191585   5.413231
    19  C    6.812818   5.588295   7.099739   7.698207   6.842741
    20  C    7.476794   6.156519   7.598348   8.316871   7.700255
    21  H    7.146874   6.083020   7.312540   8.107281   7.072393
    22  H    7.275862   6.018578   7.754280   8.099212   7.238031
    23  C    6.714151   5.494010   6.573597   7.577532   7.057892
    24  H    8.483476   7.201875   8.532291   9.351316   8.676078
    25  H    7.641309   6.211731   7.890344   8.381149   7.939356
    26  C    7.062065   5.791515   6.841697   7.796756   7.604603
    27  N    5.271976   4.095131   5.213334   6.168531   5.577213
    28  H    5.159483   3.758061   5.701887   5.900106   5.342966
    29  H    4.779045   3.745935   5.163349   5.715805   4.692844
    30  H    7.215012   6.143944   6.891980   8.140373   7.507430
    31  H    5.165724   4.230820   4.903514   6.146894   5.386224
    32  O    6.368916   5.107491   6.142021   6.997593   7.043580
    33  O    8.346288   7.071755   8.081063   9.057802   8.905379
    34  H    8.899278   7.634897   8.641738   9.672392   9.372035
    35  Cu   4.366549   3.131417   4.245420   5.038213   5.040574
    36  Cl   4.687911   3.584759   4.706048   4.891965   5.635206
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.183641   0.000000
     8  H    2.163801   1.760208   0.000000
     9  N    1.474709   3.316516   2.817756   0.000000
    10  H    3.250828   4.219960   3.724011   2.108965   0.000000
    11  H    2.705859   3.668786   3.906512   2.082260   1.760256
    12  H    2.011400   3.623903   2.602803   1.013086   2.277778
    13  C    1.506881   3.104572   2.810511   2.427697   4.476162
    14  H    1.089383   2.412885   3.041538   2.069551   3.626783
    15  O    2.364800   4.264438   3.787321   2.676977   4.758536
    16  O    2.434816   3.135287   3.021851   3.625374   5.561750
    17  H    2.467688   2.436137   2.620817   3.828474   5.562409
    18  C    4.861536   6.689246   5.655200   3.492019   3.557549
    19  C    6.288145   8.150694   7.026454   4.971941   5.014764
    20  C    6.528632   8.582960   7.630476   5.337930   5.780646
    21  H    6.596611   8.374335   7.077981   5.376249   5.525491
    22  H    7.030734   8.812229   7.718138   5.635175   5.299443
    23  C    5.382192   7.497507   6.608881   4.401203   5.371235
    24  H    7.453728   9.514343   8.496918   6.324344   6.825357
    25  H    6.773192   8.843070   8.059956   5.540838   5.824797
    26  C    5.455154   7.638198   7.063714   4.673687   5.866188
    27  N    4.148483   6.188465   5.248512   3.034466   3.967069
    28  H    4.907954   6.706544   5.899198   3.463613   3.173986
    29  H    4.652213   6.242032   5.042031   3.308915   3.127430
    30  H    5.740589   7.797529   6.785918   4.925857   6.069896
    31  H    3.952996   5.882226   4.752549   3.035345   4.176290
    32  O    4.685814   6.849622   6.521312   4.033633   5.348283
    33  O    6.659071   8.836701   8.298824   5.956634   7.144364
    34  H    7.276291   9.448493   8.762478   6.509342   7.615396
    35  Cu   2.887127   5.033149   4.676971   2.039755   3.474125
    36  Cl   3.432458   5.127325   5.528348   3.161511   4.208684
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.887718   0.000000
    13  C    4.077324   2.613718   0.000000
    14  H    2.522851   2.891203   2.080578   0.000000
    15  O    4.480896   2.774689   1.209720   2.827707   0.000000
    16  O    5.123768   3.717355   1.314975   2.872424   2.189059
    17  H    5.070737   3.959653   1.910072   2.849139   3.002582
    18  C    4.568567   3.111075   5.114668   5.427264   4.540657
    19  C    6.048930   4.537394   6.352913   6.857389   5.613213
    20  C    6.441875   5.091927   6.385176   6.949489   5.445139
    21  H    6.682814   4.767011   6.522396   7.292427   5.786793
    22  H    6.422865   5.244342   7.251957   7.556131   6.576860
    23  C    5.803031   4.197290   5.022160   5.808595   3.996547
    24  H    7.511997   6.020212   7.171179   7.901148   6.160202
    25  H    6.325648   5.470216   6.770729   7.045650   5.863811
    26  C    5.853770   4.773066   5.025309   5.618818   3.933836
    27  N    4.534971   2.752919   4.042771   4.687986   3.252122
    28  H    4.042305   3.356031   5.394121   5.295194   4.904989
    29  H    4.449518   2.699957   5.018403   5.363541   4.648403
    30  H    6.559103   4.582025   5.133356   6.268432   4.048163
    31  H    4.846033   2.497367   3.646497   4.673101   2.893501
    32  O    5.015701   4.372290   4.376397   4.665981   3.403797
    33  O    7.075308   6.062069   6.109058   6.759184   4.965089
    34  H    7.730957   6.483716   6.682061   7.481405   5.511496
    35  Cu   3.181589   2.514269   3.033316   3.010448   2.461152
    36  Cl   2.940246   4.080797   3.937409   2.777905   3.783961
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959332   0.000000
    18  C    6.329659   6.827378   0.000000
    19  C    7.515967   8.098615   1.518436   0.000000
    20  C    7.545848   8.244340   2.373474   1.523812   0.000000
    21  H    7.577889   8.173084   2.154723   1.086881   2.159573
    22  H    8.446255   8.976405   2.174605   1.084185   2.181871
    23  C    6.132072   6.888332   2.402967   2.391734   1.542762
    24  H    8.260625   9.009960   3.340197   2.191768   1.083361
    25  H    7.993402   8.662308   2.762959   2.156682   1.086703
    26  C    6.114464   6.909137   3.515055   3.694596   2.546504
    27  N    5.237963   5.871494   1.496820   2.391038   2.425956
    28  H    6.674230   7.108351   1.085115   2.156318   2.774870
    29  H    6.155610   6.548996   1.082465   2.194490   3.338965
    30  H    6.088590   6.904696   3.102514   2.902621   2.172365
    31  H    4.715929   5.363913   2.056443   2.861222   3.080834
    32  O    5.499778   6.233484   3.785629   4.372319   3.465807
    33  O    7.098187   7.942529   4.626426   4.481873   3.072598
    34  H    7.645014   8.509326   4.742378   4.301817   2.835500
    35  Cu   4.326469   4.872751   3.027390   4.227563   4.024268
    36  Cl   5.013502   5.342656   4.982718   6.177079   5.841736
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.761680   0.000000
    23  C    2.780236   3.356382   0.000000
    24  H    2.440495   2.692180   2.187875   0.000000
    25  H    3.044158   2.424965   2.177568   1.759797   0.000000
    26  C    4.241961   4.509714   1.502603   3.073530   2.618560
    27  N    2.802394   3.340056   1.484279   3.326431   2.936180
    28  H    3.041111   2.419547   2.948827   3.823296   2.733440
    29  H    2.436194   2.704879   3.268563   4.205026   3.816478
    30  H    2.889680   3.930915   1.086619   2.374245   3.027881
    31  H    2.903644   3.873707   2.026780   3.805559   3.787801
    32  O    5.015799   5.140228   2.381365   4.172284   3.358221
    33  O    4.967554   5.206418   2.426877   3.200713   3.037997
    34  H    4.653674   5.004138   2.473823   2.643819   2.968779
    35  Cu   4.828524   4.976728   2.956821   4.979563   4.071511
    36  Cl   6.932904   6.732989   4.943664   6.793984   5.546980
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.434981   0.000000
    28  H    3.699213   2.113969   0.000000
    29  H    4.437159   2.120151   1.760443   0.000000
    30  H    2.106434   2.112993   3.854520   3.763186   0.000000
    31  H    3.059638   1.009229   2.885588   2.235641   2.147850
    32  O    1.219733   2.657111   3.745513   4.618844   3.061977
    33  O    1.302848   3.655708   4.803741   5.591708   2.703698
    34  H    1.907539   3.899046   5.050993   5.695373   2.510334
    35  Cu   2.778720   2.075775   2.925042   3.489151   3.661198
    36  Cl   4.242465   4.288041   4.490613   5.431676   5.717489
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.303327   0.000000
    33  O    4.209145   2.170631   0.000000
    34  H    4.371472   2.997983   0.960635   0.000000
    35  Cu   2.561023   2.008575   4.021442   4.678583   0.000000
    36  Cl   4.822666   3.074983   5.186103   6.049049   2.265488
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.10D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.604799    1.858081    0.675962
      2          6           0        2.187839    1.576288    1.217180
      3          6           0        3.794498    0.886090   -0.510720
      4          1           0        4.345629    1.688690    1.449066
      5          1           0        3.702363    2.886029    0.346035
      6          6           0        2.611458   -0.068009   -0.351329
      7          1           0        4.747409    0.369912   -0.470610
      8          1           0        3.732340    1.416121   -1.457229
      9          7           0        1.517496    0.776643    0.163043
     10          1           0        1.611147    2.470175    1.416405
     11          1           0        2.215311    0.971769    2.115167
     12          1           0        1.281879    1.423875   -0.579869
     13          6           0        2.102773   -0.872903   -1.519265
     14          1           0        2.835506   -0.797036    0.426538
     15          8           0        0.923618   -1.118512   -1.631923
     16          8           0        2.964254   -1.354179   -2.388393
     17          1           0        3.869461   -1.089861   -2.212170
     18          6           0       -1.660935    2.217955    0.043081
     19          6           0       -3.102503    2.556496   -0.292957
     20          6           0       -3.791073    1.200182   -0.201930
     21          1           0       -3.174956    2.953337   -1.302203
     22          1           0       -3.524652    3.282470    0.392760
     23          6           0       -2.741218    0.250641   -0.815355
     24          1           0       -4.730351    1.158656   -0.740171
     25          1           0       -3.979735    0.942335    0.836745
     26          6           0       -2.739288   -1.118958   -0.197286
     27          7           0       -1.418119    0.886961   -0.597204
     28          1           0       -1.529189    2.120751    1.115773
     29          1           0       -0.941291    2.935424   -0.329856
     30          1           0       -2.917847    0.133947   -1.881153
     31          1           0       -1.004663    1.035133   -1.505854
     32          8           0       -1.769466   -1.548795    0.404738
     33          8           0       -3.798643   -1.870983   -0.295455
     34          1           0       -4.513210   -1.475523   -0.801245
     35         29           0       -0.144297   -0.369534    0.455146
     36         17           0        0.782801   -1.595904    2.119160
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5114090      0.2358424      0.2178590
 Leave Link  202 at Mon Mar 28 10:06:41 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2158.6068767060 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2572
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       7.08%
 GePol: Cavity surface area                          =    339.829 Ang**2
 GePol: Cavity volume                                =    370.301 Ang**3
 Leave Link  301 at Mon Mar 28 10:06:41 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.33D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  2.22D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   481   481   481   481   481 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Mon Mar 28 10:06:45 2022, MaxMem=  1073741824 cpu:        12.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar 28 10:06:46 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-3315.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.003005   -0.000060    0.000277 Ang=  -0.35 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999172    0.040545    0.000842   -0.003375 Ang=   4.66 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 7.59D-02
 Max alpha theta=  1.575 degrees.
 Max  beta theta=  1.575 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Mon Mar 28 10:07:25 2022, MaxMem=  1073741824 cpu:       114.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19845552.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2570.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.60D-15 for   2425   1599.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    612.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.77D-10 for   2153   2148.
 Iteration    2 A*A^-1 deviation from unit magnitude is 7.88D-15 for    612.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.29D-15 for   1710   1265.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    437.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.54D-16 for   2560   2477.
 E= -2902.31988817218    
 DIIS: error= 1.07D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.31988817218     IErMin= 1 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.85D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   101.683 Goal=   None    Shift=    0.000
 Gap=   226.852 Goal=   None    Shift=    0.000
 RMSDP=3.84D-05 MaxDP=5.57D-03              OVMax= 7.81D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.31D-05    CP:  1.00D+00
 E= -2902.31988829094     Delta-E=       -0.000000118760 Rises=F Damp=F
 DIIS: error= 2.49D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31988829094     IErMin= 2 ErrMin= 2.49D-06
 ErrMax= 2.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 1.85D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-02 0.997D+00
 Coeff:      0.300D-02 0.997D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.58D-06 MaxDP=4.17D-04 DE=-1.19D-07 OVMax= 2.34D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.24D-06    CP:  1.00D+00  1.00D+00
 E= -2902.31988829035     Delta-E=        0.000000000595 Rises=F Damp=F
 DIIS: error= 2.95D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2902.31988829094     IErMin= 2 ErrMin= 2.49D-06
 ErrMax= 2.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-08 BMatP= 4.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.520D-03 0.529D+00 0.471D+00
 Coeff:     -0.520D-03 0.529D+00 0.471D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.97D-06 MaxDP=4.52D-04 DE= 5.95D-10 OVMax= 1.30D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.80D-07    CP:  1.00D+00  1.04D+00  4.40D-01
 E= -2902.31988829915     Delta-E=       -0.000000008799 Rises=F Damp=F
 DIIS: error= 3.46D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31988829915     IErMin= 4 ErrMin= 3.46D-07
 ErrMax= 3.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-10 BMatP= 4.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-03 0.208D+00 0.206D+00 0.586D+00
 Coeff:     -0.293D-03 0.208D+00 0.206D+00 0.586D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.91D-07 MaxDP=5.36D-05 DE=-8.80D-09 OVMax= 2.83D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.59D-07    CP:  1.00D+00  1.04D+00  5.57D-01  8.42D-01
 E= -2902.31988829929     Delta-E=       -0.000000000147 Rises=F Damp=F
 DIIS: error= 1.66D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31988829929     IErMin= 5 ErrMin= 1.66D-07
 ErrMax= 1.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 7.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-04-0.101D-01 0.410D-02 0.319D+00 0.687D+00
 Coeff:     -0.336D-04-0.101D-01 0.410D-02 0.319D+00 0.687D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.33D-07 MaxDP=6.85D-05 DE=-1.47D-10 OVMax= 1.00D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.00D+00  1.04D+00  4.88D-01  1.02D+00  6.67D-01
 E= -2902.31988829928     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 2.77D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -2902.31988829929     IErMin= 6 ErrMin= 2.77D-08
 ErrMax= 2.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-04-0.254D-01-0.181D-01 0.789D-01 0.306D+00 0.658D+00
 Coeff:      0.143D-04-0.254D-01-0.181D-01 0.789D-01 0.306D+00 0.658D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.41D-08 MaxDP=6.76D-06 DE= 1.64D-11 OVMax= 5.32D-07

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.34D-08    CP:  1.00D+00  1.04D+00  4.96D-01  1.04D+00  7.43D-01
                    CP:  1.03D+00
 E= -2902.31988829930     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 2.00D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31988829930     IErMin= 7 ErrMin= 2.00D-08
 ErrMax= 2.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.472D-05-0.378D-02-0.311D-02-0.935D-02 0.109D-01 0.110D+00
 Coeff-Com:  0.895D+00
 Coeff:      0.472D-05-0.378D-02-0.311D-02-0.935D-02 0.109D-01 0.110D+00
 Coeff:      0.895D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=4.01D-06 DE=-2.18D-11 OVMax= 6.08D-07

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.00D+00  1.04D+00  4.97D-01  1.05D+00  7.50D-01
                    CP:  1.14D+00  1.38D+00
 E= -2902.31988829933     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 1.60D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31988829933     IErMin= 8 ErrMin= 1.60D-08
 ErrMax= 1.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-13 BMatP= 1.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-05 0.534D-02 0.375D-02-0.196D-01-0.709D-01-0.141D+00
 Coeff-Com:  0.126D+00 0.110D+01
 Coeff:     -0.246D-05 0.534D-02 0.375D-02-0.196D-01-0.709D-01-0.141D+00
 Coeff:      0.126D+00 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.55D-08 MaxDP=9.98D-06 DE=-3.09D-11 OVMax= 7.74D-07

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.14D-09    CP:  1.00D+00  1.04D+00  4.94D-01  1.06D+00  7.54D-01
                    CP:  1.29D+00  1.75D+00  1.67D+00
 E= -2902.31988829923     Delta-E=        0.000000000096 Rises=F Damp=F
 DIIS: error= 1.44D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 8 EnMin= -2902.31988829933     IErMin= 9 ErrMin= 1.44D-08
 ErrMax= 1.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-13 BMatP= 7.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.512D-05 0.543D-02 0.418D-02 0.761D-03-0.372D-01-0.145D+00
 Coeff-Com: -0.720D+00 0.375D+00 0.152D+01
 Coeff:     -0.512D-05 0.543D-02 0.418D-02 0.761D-03-0.372D-01-0.145D+00
 Coeff:     -0.720D+00 0.375D+00 0.152D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.64D-08 MaxDP=1.27D-05 DE= 9.64D-11 OVMax= 1.42D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.43D-09    CP:  1.00D+00  1.04D+00  4.90D-01  1.08D+00  7.57D-01
                    CP:  1.49D+00  2.30D+00  2.81D+00  2.12D+00
 E= -2902.31988829927     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 9.14D-09 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 8 EnMin= -2902.31988829933     IErMin=10 ErrMin= 9.14D-09
 ErrMax= 9.14D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 5.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.494D-06-0.337D-02-0.222D-02 0.198D-01 0.620D-01 0.795D-01
 Coeff-Com: -0.449D+00-0.934D+00 0.671D+00 0.156D+01
 Coeff:      0.494D-06-0.337D-02-0.222D-02 0.198D-01 0.620D-01 0.795D-01
 Coeff:     -0.449D+00-0.934D+00 0.671D+00 0.156D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.50D-08 MaxDP=1.38D-05 DE=-3.18D-11 OVMax= 1.95D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.80D-08    CP:  1.00D+00  1.04D+00  4.86D-01  1.09D+00  7.56D-01
                    CP:  1.70D+00  2.78D+00  3.00D+00  3.00D+00  2.30D+00
 E= -2902.31988829917     Delta-E=        0.000000000093 Rises=F Damp=F
 DIIS: error= 3.24D-09 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin= 8 EnMin= -2902.31988829933     IErMin=11 ErrMin= 3.24D-09
 ErrMax= 3.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-14 BMatP= 2.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-05-0.378D-02-0.271D-02 0.955D-02 0.473D-01 0.900D-01
 Coeff-Com:  0.214D-01-0.622D+00-0.179D+00 0.825D+00 0.814D+00
 Coeff:      0.207D-05-0.378D-02-0.271D-02 0.955D-02 0.473D-01 0.900D-01
 Coeff:      0.214D-01-0.622D+00-0.179D+00 0.825D+00 0.814D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=4.80D-06 DE= 9.28D-11 OVMax= 7.63D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.26D-09    CP:  1.00D+00  1.04D+00  4.85D-01  1.10D+00  7.60D-01
                    CP:  1.76D+00  2.87D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.46D+00
 E= -2902.31988829927     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 1.47D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin= 8 EnMin= -2902.31988829933     IErMin=12 ErrMin= 1.47D-09
 ErrMax= 1.47D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-15 BMatP= 8.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.382D-06-0.263D-03-0.211D-03-0.126D-02 0.117D-03 0.509D-02
 Coeff-Com:  0.803D-01 0.802D-02-0.145D+00-0.731D-01 0.187D+00 0.939D+00
 Coeff:      0.382D-06-0.263D-03-0.211D-03-0.126D-02 0.117D-03 0.509D-02
 Coeff:      0.803D-01 0.802D-02-0.145D+00-0.731D-01 0.187D+00 0.939D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.45D-09 MaxDP=1.11D-06 DE=-9.55D-11 OVMax= 1.82D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.70D-09    CP:  1.00D+00  1.04D+00  4.84D-01  1.10D+00  7.60D-01
                    CP:  1.77D+00  2.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00  1.37D+00
 E= -2902.31988829927     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 8.86D-10 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin= 8 EnMin= -2902.31988829933     IErMin=13 ErrMin= 8.86D-10
 ErrMax= 8.86D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-15 BMatP= 9.35D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.374D-06 0.857D-03 0.620D-03-0.287D-02-0.117D-01-0.211D-01
 Coeff-Com:  0.261D-01 0.160D+00-0.440D-02-0.242D+00-0.140D+00 0.352D+00
 Coeff-Com:  0.883D+00
 Coeff:     -0.374D-06 0.857D-03 0.620D-03-0.287D-02-0.117D-01-0.211D-01
 Coeff:      0.261D-01 0.160D+00-0.440D-02-0.242D+00-0.140D+00 0.352D+00
 Coeff:      0.883D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.06D-09 MaxDP=3.93D-07 DE=-5.46D-12 OVMax= 6.54D-08

 Error on total polarization charges =  0.01522
 SCF Done:  E(UBHandHLYP) =  -2902.31988830     A.U. after   13 cycles
            NFock= 13  Conv=0.21D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892777024174D+03 PE=-1.117947227670D+04 EE= 3.225768487524D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Mar 28 10:26:00 2022, MaxMem=  1073741824 cpu:      3347.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.13492510D+03


 **** Warning!!: The largest beta MO coefficient is  0.12888322D+03

 Leave Link  801 at Mon Mar 28 10:26:00 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Mon Mar 28 10:26:04 2022, MaxMem=  1073741824 cpu:        12.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Mar 28 10:26:05 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     242
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Mar 28 11:12:24 2022, MaxMem=  1073741824 cpu:      8705.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.54D+02 2.13D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.24D+01 5.05D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.14D-01 1.02D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.72D-03 3.93D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.39D-05 5.66D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 5.03D-07 4.30D-05.
    107 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.34D-09 3.18D-06.
     40 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 3.61D-11 3.96D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 2.52D-13 3.28D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 4.55D-15 3.71D-09.
      3 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 1.09D-15 4.04D-09.
      2 vectors produced by pass 11 Test12= 6.73D-14 1.00D-09 XBig12= 4.60D-16 1.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   806 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.09 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Mar 28 14:31:58 2022, MaxMem=  1073741824 cpu:     38625.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     242
 Leave Link  701 at Mon Mar 28 14:33:22 2022, MaxMem=  1073741824 cpu:       251.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar 28 14:33:22 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar 28 15:05:08 2022, MaxMem=  1073741824 cpu:      6037.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.18470382D+00 5.05639282D+00-3.16000935D+00
 Polarizability= 2.28559615D+02 1.45793167D+00 1.98360764D+02
                 7.98655151D+00-2.09785020D+00 1.88357027D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002907   -0.000010783    0.000003808
      2        6          -0.000014357   -0.000016180    0.000032002
      3        6           0.000009769   -0.000002830    0.000013968
      4        1          -0.000001924    0.000012751    0.000010355
      5        1           0.000002483    0.000012932    0.000020189
      6        6          -0.000046131   -0.000048959    0.000026694
      7        1           0.000036184    0.000009850   -0.000007006
      8        1           0.000016577   -0.000048681   -0.000045463
      9        7          -0.000004677    0.000060107   -0.000009968
     10        1           0.000005901    0.000029632    0.000004406
     11        1          -0.000000362    0.000009379    0.000000693
     12        1           0.000014230    0.000021230   -0.000004019
     13        6          -0.000073110    0.000008713    0.000022689
     14        1           0.000012191    0.000000812    0.000007184
     15        8           0.000063230   -0.000039296   -0.000009303
     16        8           0.000024190    0.000000198   -0.000054996
     17        1          -0.000033088    0.000014333   -0.000010004
     18        6           0.000000615   -0.000043241    0.000028591
     19        6          -0.000004970   -0.000021460    0.000008831
     20        6           0.000045544    0.000032232    0.000047825
     21        1          -0.000002976    0.000012404    0.000013209
     22        1           0.000008089    0.000003298    0.000017116
     23        6          -0.000038317   -0.000035982    0.000103709
     24        1          -0.000006519   -0.000006060   -0.000009813
     25        1          -0.000007448   -0.000006586    0.000006223
     26        6           0.000125364    0.000007262    0.000027107
     27        7           0.000057268    0.000031137   -0.000087149
     28        1           0.000007970    0.000043340   -0.000009710
     29        1          -0.000000564   -0.000010278    0.000000803
     30        1          -0.000047874   -0.000009521   -0.000040987
     31        1           0.000014350   -0.000005797    0.000023839
     32        8          -0.000182937   -0.000028809   -0.000102872
     33        8          -0.000044744    0.000009313   -0.000023667
     34        1           0.000081594    0.000044093   -0.000022460
     35       29          -0.000029019   -0.000045145    0.000039084
     36       17           0.000010559    0.000016592   -0.000020908
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000182937 RMS     0.000038104
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Mar 28 15:05:09 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000168448 RMS     0.000022095
 Search for a local minimum.
 Step number   8 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22095D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0  0  0 -1  0
     Eigenvalues ---   -0.00053   0.00059   0.00111   0.00363   0.00415
     Eigenvalues ---    0.00501   0.00643   0.00891   0.01195   0.01283
     Eigenvalues ---    0.01310   0.01525   0.01768   0.01847   0.01992
     Eigenvalues ---    0.02250   0.02632   0.02803   0.03268   0.03557
     Eigenvalues ---    0.03691   0.04051   0.04195   0.04265   0.04288
     Eigenvalues ---    0.04340   0.04411   0.04481   0.04598   0.04661
     Eigenvalues ---    0.04732   0.04925   0.04986   0.05215   0.05350
     Eigenvalues ---    0.05374   0.05482   0.05613   0.05851   0.06345
     Eigenvalues ---    0.06393   0.06528   0.06618   0.06644   0.06738
     Eigenvalues ---    0.06826   0.07253   0.07356   0.07846   0.09019
     Eigenvalues ---    0.09396   0.09591   0.09712   0.10410   0.10493
     Eigenvalues ---    0.11657   0.14932   0.16220   0.16791   0.17600
     Eigenvalues ---    0.18059   0.18336   0.21074   0.21712   0.23737
     Eigenvalues ---    0.23786   0.24480   0.24965   0.25130   0.25591
     Eigenvalues ---    0.25740   0.25872   0.28495   0.30082   0.30239
     Eigenvalues ---    0.30765   0.31899   0.32080   0.33742   0.35483
     Eigenvalues ---    0.35651   0.35658   0.35734   0.35934   0.36019
     Eigenvalues ---    0.36256   0.36519   0.36632   0.36718   0.36728
     Eigenvalues ---    0.36934   0.37196   0.37258   0.40565   0.46503
     Eigenvalues ---    0.47589   0.51454   0.52640   0.55663   0.55997
     Eigenvalues ---    0.81748   0.91008
 Eigenvalue     1 is  -5.27D-04 should be greater than     0.000000 Eigenvector:
                         D117      D123      D100       D96      D120
   1                    0.22993   0.22777  -0.22555  -0.21885   0.20882
                          D98      D101       D97      D110       D99
   1                   -0.20390  -0.20008  -0.19338   0.18552  -0.17842
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.31240285D-04 EMin=-5.27100743D-04
 I=     1 Eig=   -5.27D-04 Dot1=  5.85D-06
 I=     1 Stepn=  1.25D-01 RXN=   1.25D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  5.85D-06.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  1.25D-01 in eigenvector direction(s).  Step.Grad=  3.89D-08.
 Quintic linear search produced a step of -0.03705.
 Iteration  1 RMS(Cart)=  0.02601959 RMS(Int)=  0.00020439
 Iteration  2 RMS(Cart)=  0.00037281 RMS(Int)=  0.00004166
 Iteration  3 RMS(Cart)=  0.00000014 RMS(Int)=  0.00004166
 ITry= 1 IFail=0 DXMaxC= 1.50D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91539  -0.00002  -0.00002   0.00009   0.00007   2.91546
    R2        2.92081  -0.00002  -0.00001  -0.00018  -0.00019   2.92062
    R3        2.04860   0.00000   0.00000   0.00002   0.00002   2.04862
    R4        2.04846   0.00001   0.00000  -0.00005  -0.00005   2.04841
    R5        2.80291  -0.00002   0.00002   0.00005   0.00006   2.80298
    R6        2.04519   0.00002   0.00000  -0.00005  -0.00005   2.04514
    R7        2.04630   0.00000  -0.00001  -0.00006  -0.00007   2.04623
    R8        2.88782  -0.00006   0.00002   0.00010   0.00011   2.88793
    R9        2.04936  -0.00004   0.00000  -0.00002  -0.00001   2.04935
   R10        2.05336  -0.00006   0.00000   0.00006   0.00007   2.05342
   R11        2.78680   0.00005   0.00000  -0.00010  -0.00010   2.78670
   R12        2.84759  -0.00002   0.00004  -0.00011  -0.00007   2.84752
   R13        2.05863  -0.00001   0.00000  -0.00005  -0.00005   2.05858
   R14        1.91446   0.00001  -0.00001  -0.00034  -0.00035   1.91411
   R15        3.85458  -0.00001   0.00009  -0.00004   0.00005   3.85463
   R16        2.28604   0.00007  -0.00001  -0.00017  -0.00019   2.28585
   R17        2.48494  -0.00004   0.00002   0.00025   0.00027   2.48522
   R18        1.81287   0.00004   0.00000   0.00000   0.00000   1.81287
   R19        2.86943   0.00000   0.00001  -0.00004  -0.00001   2.86942
   R20        2.82858   0.00000  -0.00003  -0.00103  -0.00107   2.82751
   R21        2.05057   0.00001   0.00000   0.00012   0.00012   2.05069
   R22        2.04556  -0.00001   0.00002   0.00006   0.00008   2.04564
   R23        2.87959  -0.00002   0.00001   0.00025   0.00029   2.87988
   R24        2.05391   0.00001  -0.00001  -0.00004  -0.00005   2.05386
   R25        2.04881   0.00000   0.00000   0.00004   0.00004   2.04885
   R26        2.91540   0.00002  -0.00001   0.00035   0.00033   2.91573
   R27        2.04726  -0.00001   0.00001   0.00017   0.00018   2.04744
   R28        2.05357   0.00000   0.00000  -0.00001  -0.00002   2.05355
   R29        2.83951   0.00000   0.00003  -0.00013  -0.00005   2.83946
   R30        2.80488  -0.00002   0.00000   0.00012   0.00006   2.80494
   R31        2.05341  -0.00004   0.00002   0.00049   0.00052   2.05393
   R32        2.30496   0.00017   0.00002   0.00005   0.00012   2.30508
   R33        2.46202   0.00000  -0.00001  -0.00011  -0.00012   2.46191
   R34        1.90717   0.00001   0.00000   0.00007   0.00007   1.90724
   R35        3.92265   0.00003  -0.00013   0.00071   0.00052   3.92316
   R36        3.79566  -0.00003  -0.00016  -0.00168  -0.00184   3.79381
   R37        1.81534   0.00008  -0.00001  -0.00020  -0.00021   1.81512
   R38        4.28115   0.00000  -0.00009   0.00052   0.00043   4.28158
    A1        1.84128  -0.00001   0.00000   0.00005   0.00004   1.84133
    A2        1.92723   0.00001  -0.00001  -0.00023  -0.00024   1.92699
    A3        1.94191   0.00000   0.00001   0.00021   0.00022   1.94212
    A4        1.94485  -0.00001   0.00001  -0.00027  -0.00026   1.94460
    A5        1.93010   0.00001   0.00000   0.00027   0.00026   1.93036
    A6        1.87940   0.00000   0.00000  -0.00003  -0.00003   1.87937
    A7        1.83822  -0.00001   0.00004   0.00025   0.00029   1.83851
    A8        1.98572   0.00000   0.00000   0.00010   0.00010   1.98582
    A9        1.94936   0.00000  -0.00002  -0.00003  -0.00005   1.94932
   A10        1.91270   0.00000   0.00000  -0.00052  -0.00052   1.91219
   A11        1.87534   0.00001  -0.00002   0.00004   0.00002   1.87537
   A12        1.89859   0.00000   0.00000   0.00013   0.00013   1.89872
   A13        1.79008   0.00003   0.00004  -0.00017  -0.00013   1.78995
   A14        1.95926  -0.00001   0.00001  -0.00013  -0.00012   1.95914
   A15        1.93372   0.00000  -0.00006   0.00019   0.00013   1.93386
   A16        1.95974  -0.00001  -0.00002   0.00022   0.00019   1.95994
   A17        1.92956  -0.00002   0.00001   0.00001   0.00002   1.92959
   A18        1.89089   0.00001   0.00002  -0.00011  -0.00009   1.89080
   A19        1.82664  -0.00003   0.00001  -0.00027  -0.00026   1.82638
   A20        2.11062  -0.00003  -0.00005  -0.00045  -0.00050   2.11012
   A21        1.91036   0.00001   0.00000  -0.00008  -0.00009   1.91027
   A22        1.90272   0.00006  -0.00004   0.00033   0.00028   1.90300
   A23        1.86169   0.00000   0.00004   0.00025   0.00029   1.86197
   A24        1.83942  -0.00001   0.00006   0.00030   0.00037   1.83979
   A25        1.79406   0.00001   0.00004   0.00039   0.00043   1.79449
   A26        1.85652  -0.00001   0.00003  -0.00040  -0.00037   1.85615
   A27        2.17653  -0.00001  -0.00030  -0.00265  -0.00295   2.17358
   A28        1.85737   0.00001  -0.00002  -0.00043  -0.00045   1.85692
   A29        1.90971   0.00000   0.00024   0.00257   0.00282   1.91253
   A30        1.84890   0.00001   0.00003   0.00065   0.00068   1.84957
   A31        2.10560   0.00004   0.00000   0.00055   0.00055   2.10615
   A32        2.07901  -0.00008   0.00002  -0.00067  -0.00065   2.07836
   A33        2.09754   0.00003  -0.00002   0.00015   0.00013   2.09766
   A34        1.97786   0.00000   0.00003  -0.00036  -0.00033   1.97754
   A35        1.83133   0.00001   0.00000  -0.00012  -0.00016   1.83117
   A36        1.93265  -0.00001   0.00005   0.00067   0.00071   1.93336
   A37        1.99012  -0.00001   0.00000  -0.00047  -0.00044   1.98968
   A38        1.90024   0.00002  -0.00001  -0.00006  -0.00005   1.90018
   A39        1.91151   0.00000  -0.00004   0.00003  -0.00001   1.91150
   A40        1.89572  -0.00001   0.00000  -0.00003  -0.00004   1.89568
   A41        1.78988   0.00000   0.00000   0.00029   0.00028   1.79015
   A42        1.92857   0.00000  -0.00001  -0.00022  -0.00022   1.92835
   A43        1.95949   0.00000   0.00001   0.00004   0.00005   1.95954
   A44        1.92872   0.00000   0.00001   0.00062   0.00064   1.92936
   A45        1.96305   0.00000  -0.00001  -0.00045  -0.00047   1.96259
   A46        1.89321  -0.00001   0.00000  -0.00024  -0.00024   1.89296
   A47        1.78910   0.00000   0.00003   0.00184   0.00183   1.79093
   A48        1.97819   0.00000  -0.00001  -0.00075  -0.00074   1.97745
   A49        1.92489   0.00001  -0.00002  -0.00067  -0.00069   1.92420
   A50        1.94858   0.00000   0.00003   0.00054   0.00058   1.94916
   A51        1.93066  -0.00001  -0.00004  -0.00090  -0.00092   1.92974
   A52        1.89152   0.00000   0.00002  -0.00006  -0.00005   1.89147
   A53        1.98048  -0.00002   0.00003   0.00071   0.00079   1.98127
   A54        1.85908   0.00001  -0.00002   0.00143   0.00137   1.86045
   A55        1.92354   0.00000   0.00001   0.00193   0.00193   1.92547
   A56        1.90621   0.00001  -0.00002  -0.00056  -0.00062   1.90559
   A57        1.88155   0.00001  -0.00002  -0.00290  -0.00292   1.87863
   A58        1.91250   0.00000   0.00003  -0.00060  -0.00056   1.91194
   A59        2.12381  -0.00001   0.00000   0.00018   0.00012   2.12393
   A60        2.08758  -0.00005   0.00006   0.00036   0.00045   2.08803
   A61        2.07178   0.00006  -0.00006  -0.00053  -0.00056   2.07122
   A62        1.87494   0.00000   0.00003  -0.00058  -0.00056   1.87438
   A63        1.89762   0.00001   0.00005  -0.00022  -0.00018   1.89744
   A64        2.00528   0.00001   0.00024   0.00417   0.00450   2.00978
   A65        1.87109  -0.00001   0.00008  -0.00034  -0.00022   1.87087
   A66        1.94124   0.00001  -0.00001   0.00035   0.00023   1.94147
   A67        1.86911  -0.00002  -0.00040  -0.00365  -0.00404   1.86507
   A68        2.03624  -0.00002  -0.00001   0.00105   0.00089   2.03713
   A69        1.98983   0.00001   0.00007   0.00025   0.00032   1.99015
   A70        1.65812  -0.00001  -0.00038  -0.00113  -0.00161   1.65651
   A71        1.64684   0.00002  -0.00020  -0.00241  -0.00275   1.64409
   A72        1.41632   0.00002   0.00005  -0.00045  -0.00032   1.41601
   A73        2.82780  -0.00001   0.00119   0.01617   0.01732   2.84512
   A74        1.60253  -0.00003   0.00007  -0.00310  -0.00256   1.59996
   A75        3.07445   0.00000  -0.00033  -0.00158  -0.00193   3.07251
   A76        2.98371   0.00003   0.00119   0.01695   0.01815   3.00186
    D1       -0.25291  -0.00001   0.00008   0.00314   0.00322  -0.24968
    D2       -2.34796  -0.00001   0.00005   0.00356   0.00361  -2.34434
    D3        1.77748  -0.00001   0.00007   0.00333   0.00340   1.78088
    D4       -2.35640  -0.00001   0.00008   0.00355   0.00363  -2.35276
    D5        1.83174   0.00000   0.00005   0.00397   0.00402   1.83576
    D6       -0.32601   0.00000   0.00007   0.00374   0.00381  -0.32221
    D7        1.84085  -0.00001   0.00008   0.00361   0.00369   1.84454
    D8       -0.25420   0.00000   0.00005   0.00402   0.00408  -0.25012
    D9       -2.41195   0.00000   0.00007   0.00379   0.00386  -2.40809
   D10       -0.21059   0.00000   0.00000  -0.00291  -0.00292  -0.21350
   D11       -2.31774   0.00000  -0.00001  -0.00300  -0.00301  -2.32074
   D12        1.84886  -0.00001   0.00001  -0.00291  -0.00290   1.84596
   D13        1.88132   0.00000  -0.00001  -0.00331  -0.00332   1.87800
   D14       -0.22583   0.00000  -0.00001  -0.00339  -0.00341  -0.22924
   D15       -2.34242  -0.00001   0.00000  -0.00330  -0.00330  -2.34572
   D16       -2.31210   0.00000  -0.00001  -0.00334  -0.00335  -2.31545
   D17        1.86393   0.00000  -0.00001  -0.00343  -0.00344   1.86049
   D18       -0.25265  -0.00001   0.00000  -0.00333  -0.00333  -0.25599
   D19        0.63429   0.00001  -0.00013  -0.00201  -0.00214   0.63215
   D20       -1.31423   0.00000  -0.00013  -0.00155  -0.00168  -1.31591
   D21        2.81398   0.00001   0.00003   0.00006   0.00009   2.81407
   D22        2.77691   0.00000  -0.00010  -0.00203  -0.00213   2.77478
   D23        0.82839  -0.00001  -0.00010  -0.00157  -0.00167   0.82672
   D24       -1.32658   0.00000   0.00006   0.00004   0.00010  -1.32648
   D25       -1.44609   0.00000  -0.00012  -0.00213  -0.00224  -1.44833
   D26        2.88857   0.00000  -0.00012  -0.00167  -0.00178   2.88679
   D27        0.73360   0.00000   0.00004  -0.00006  -0.00002   0.73359
   D28        0.60982  -0.00001  -0.00008   0.00171   0.00163   0.61145
   D29        2.76226   0.00002  -0.00017   0.00160   0.00143   2.76368
   D30       -1.37993   0.00000  -0.00013   0.00160   0.00146  -1.37847
   D31        2.71664  -0.00001  -0.00006   0.00156   0.00150   2.71814
   D32       -1.41411   0.00002  -0.00015   0.00145   0.00130  -1.41280
   D33        0.72689   0.00000  -0.00011   0.00145   0.00134   0.72823
   D34       -1.45257  -0.00002  -0.00004   0.00158   0.00153  -1.45103
   D35        0.69987   0.00001  -0.00013   0.00147   0.00134   0.70120
   D36        2.84086  -0.00001  -0.00009   0.00146   0.00137   2.84223
   D37       -0.78350   0.00000   0.00015   0.00019   0.00034  -0.78316
   D38        1.16439   0.00000   0.00019  -0.00025  -0.00006   1.16433
   D39       -3.12845   0.00001   0.00033   0.00151   0.00185  -3.12660
   D40       -3.06466   0.00002   0.00024   0.00071   0.00095  -3.06371
   D41       -1.11677   0.00002   0.00028   0.00027   0.00055  -1.11621
   D42        0.87358   0.00003   0.00042   0.00204   0.00246   0.87604
   D43        1.24033   0.00000   0.00017   0.00008   0.00024   1.24057
   D44       -3.09497   0.00000   0.00021  -0.00036  -0.00015  -3.09512
   D45       -1.10462   0.00001   0.00035   0.00141   0.00176  -1.10287
   D46       -2.54294  -0.00001  -0.00020   0.00294   0.00274  -2.54020
   D47        0.64747  -0.00001  -0.00028   0.00239   0.00212   0.64959
   D48       -0.42697  -0.00003  -0.00027   0.00252   0.00225  -0.42472
   D49        2.76345  -0.00002  -0.00034   0.00197   0.00163   2.76508
   D50        1.56577   0.00000  -0.00022   0.00311   0.00290   1.56866
   D51       -1.52701   0.00000  -0.00029   0.00256   0.00227  -1.52473
   D52        1.89599   0.00000   0.00146   0.01485   0.01624   1.91223
   D53       -0.97738   0.00001   0.00042  -0.00197  -0.00148  -0.97886
   D54       -2.25812   0.00000   0.00152   0.01584   0.01729  -2.24083
   D55        1.15169   0.00001   0.00047  -0.00097  -0.00043   1.15126
   D56       -0.26230   0.00001   0.00162   0.01689   0.01845  -0.24386
   D57       -3.13568   0.00002   0.00058   0.00008   0.00073  -3.13495
   D58       -0.06105  -0.00002  -0.00015   0.00203   0.00188  -0.05917
   D59        3.12913  -0.00001  -0.00023   0.00148   0.00125   3.13038
   D60        0.65390   0.00000  -0.00005   0.00264   0.00260   0.65650
   D61       -1.40213   0.00000  -0.00006   0.00187   0.00181  -1.40032
   D62        2.76499   0.00000  -0.00006   0.00230   0.00224   2.76723
   D63       -1.39366  -0.00002  -0.00007   0.00246   0.00240  -1.39126
   D64        2.83349  -0.00002  -0.00008   0.00168   0.00161   2.83510
   D65        0.71743  -0.00002  -0.00008   0.00211   0.00204   0.71947
   D66        2.74538   0.00000  -0.00010   0.00233   0.00223   2.74760
   D67        0.68934   0.00000  -0.00011   0.00155   0.00144   0.69078
   D68       -1.42672   0.00000  -0.00011   0.00199   0.00187  -1.42485
   D69       -0.36743   0.00000   0.00002  -0.01125  -0.01125  -0.37868
   D70        1.65203  -0.00001   0.00015  -0.01207  -0.01190   1.64013
   D71       -2.53742  -0.00002  -0.00017  -0.01417  -0.01426  -2.55168
   D72        1.70213   0.00000   0.00007  -0.01057  -0.01053   1.69160
   D73       -2.56159  -0.00001   0.00021  -0.01139  -0.01118  -2.57278
   D74       -0.46785  -0.00002  -0.00011  -0.01349  -0.01355  -0.48140
   D75       -2.51054   0.00000   0.00004  -0.01063  -0.01062  -2.52116
   D76       -0.49108  -0.00001   0.00018  -0.01145  -0.01127  -0.50235
   D77        1.60266  -0.00002  -0.00014  -0.01355  -0.01363   1.58903
   D78       -0.67770   0.00001   0.00005   0.00670   0.00675  -0.67095
   D79       -2.78047   0.00000   0.00001   0.00527   0.00527  -2.77520
   D80        1.37851   0.00000   0.00001   0.00635   0.00635   1.38487
   D81        1.37823   0.00000   0.00005   0.00689   0.00693   1.38516
   D82       -0.72455   0.00000   0.00001   0.00545   0.00546  -0.71909
   D83       -2.84875  -0.00001   0.00001   0.00654   0.00654  -2.84221
   D84       -2.78633   0.00000   0.00004   0.00671   0.00675  -2.77958
   D85        1.39408   0.00000   0.00000   0.00527   0.00528   1.39936
   D86       -0.73013  -0.00001   0.00000   0.00636   0.00636  -0.72377
   D87        2.56157   0.00000  -0.00006  -0.01270  -0.01280   2.54876
   D88        0.46361   0.00000  -0.00004  -0.01339  -0.01343   0.45018
   D89       -1.60969   0.00000  -0.00007  -0.01455  -0.01462  -1.62431
   D90       -1.59849   0.00000  -0.00005  -0.01220  -0.01228  -1.61077
   D91        2.58674   0.00000  -0.00003  -0.01289  -0.01291   2.57383
   D92        0.51343   0.00000  -0.00005  -0.01405  -0.01409   0.49934
   D93        0.50946   0.00000  -0.00004  -0.01252  -0.01258   0.49688
   D94       -1.58850   0.00000  -0.00002  -0.01321  -0.01321  -1.60171
   D95        2.62139   0.00000  -0.00004  -0.01437  -0.01440   2.60699
   D96       -2.03938  -0.00003  -0.00052  -0.02736  -0.02784  -2.06722
   D97        1.09553  -0.00004  -0.00043  -0.02417  -0.02457   1.07095
   D98        0.03165  -0.00003  -0.00054  -0.02549  -0.02603   0.00562
   D99       -3.11663  -0.00004  -0.00045  -0.02230  -0.02276  -3.13940
   D100       2.10843  -0.00003  -0.00053  -0.02819  -0.02872   2.07971
   D101      -1.03985  -0.00004  -0.00044  -0.02501  -0.02545  -1.06530
   D102      -0.06301   0.00000   0.00002   0.01529   0.01532  -0.04770
   D103      -2.09995   0.00000  -0.00010   0.01601   0.01592  -2.08402
   D104       2.14530   0.00002   0.00034   0.02040   0.02079   2.16608
   D105      -2.20824   0.00002   0.00001   0.01389   0.01389  -2.19435
   D106       2.03801   0.00002  -0.00011   0.01461   0.01450   2.05251
   D107       0.00007   0.00004   0.00033   0.01900   0.01936   0.01943
   D108       2.01750   0.00000   0.00003   0.01808   0.01810   2.03560
   D109      -0.01944   0.00000  -0.00009   0.01880   0.01871  -0.00073
   D110      -2.05737   0.00002   0.00035   0.02319   0.02357  -2.03380
   D111      -0.04854   0.00001   0.00047   0.01850   0.01897  -0.02958
   D112       3.09968   0.00002   0.00038   0.01534   0.01573   3.11541
   D113       0.03182  -0.00004  -0.00037  -0.01209  -0.01245   0.01937
   D114      -3.11626  -0.00005  -0.00028  -0.00899  -0.00928  -3.12554
   D115      -1.18151   0.00001   0.00129   0.01026   0.01151  -1.16999
   D116       2.11797  -0.00001   0.00010  -0.00669  -0.00664   2.11133
   D117       0.93244   0.00000   0.00151   0.02874   0.03030   0.96275
   D118       2.96708   0.00000   0.00108   0.00762   0.00868   2.97576
   D119      -0.01663  -0.00003  -0.00011  -0.00933  -0.00947  -0.02611
   D120      -1.20216  -0.00001   0.00130   0.02610   0.02747  -1.17469
   D121       0.92793   0.00001   0.00122   0.00999   0.01120   0.93913
   D122      -2.05578  -0.00001   0.00003  -0.00696  -0.00695  -2.06273
   D123       3.04188   0.00000   0.00144   0.02847   0.02999   3.07187
   D124       0.03590   0.00001  -0.00019  -0.00454  -0.00470   0.03120
   D125       2.88725   0.00000   0.00107   0.01467   0.01567   2.90292
         Item               Value     Threshold  Converged?
 Maximum Force            0.000168     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.149710     0.001800     NO 
 RMS     Displacement     0.026176     0.001200     NO 
 Predicted change in Energy=-1.553735D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar 28 15:05:18 2022, MaxMem=  1073741824 cpu:        28.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.602452    1.856760   -0.683059
      2          6           0       -2.188441    1.565865   -1.227270
      3          6           0       -3.788578    0.899471    0.515944
      4          1           0       -4.346940    1.679057   -1.450777
      5          1           0       -3.697016    2.888814   -0.365392
      6          6           0       -2.610370   -0.061258    0.360053
      7          1           0       -4.743884    0.386957    0.487777
      8          1           0       -3.718295    1.440088    1.455914
      9          7           0       -1.515948    0.773694   -0.168821
     10          1           0       -1.609689    2.456106   -1.436462
     11          1           0       -2.221296    0.953540   -2.119725
     12          1           0       -1.274144    1.427263    0.566265
     13          6           0       -2.099135   -0.855729    1.533950
     14          1           0       -2.841803   -0.797327   -0.408930
     15          8           0       -0.920324   -1.103113    1.645257
     16          8           0       -2.959123   -1.325651    2.410953
     17          1           0       -3.864258   -1.061578    2.234002
     18          6           0        1.656637    2.209359   -0.017876
     19          6           0        3.092187    2.552198    0.338906
     20          6           0        3.791659    1.202391    0.232905
     21          1           0        3.150947    2.933472    1.354993
     22          1           0        3.516520    3.292066   -0.330452
     23          6           0        2.740108    0.231785    0.809816
     24          1           0        4.722911    1.157779    0.784861
     25          1           0        3.998529    0.966674   -0.807550
     26          6           0        2.747405   -1.119643    0.153062
     27          7           0        1.415678    0.868474    0.600783
     28          1           0        1.536575    2.126487   -1.093203
     29          1           0        0.928598    2.917045    0.357573
     30          1           0        2.907842    0.082075    1.873199
     31          1           0        1.001644    1.001712    1.511519
     32          8           0        1.773677   -1.546976   -0.444550
     33          8           0        3.817584   -1.860032    0.214628
     34          1           0        4.538167   -1.465284    0.712160
     35         29           0        0.141522   -0.378143   -0.463384
     36         17           0       -0.805348   -1.613397   -2.109913
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542793   0.000000
     3  C    1.545527   2.458315   0.000000
     4  H    1.084081   2.172990   2.188039   0.000000
     5  H    1.083969   2.183765   2.177756   1.750421   0.000000
     6  C    2.398146   2.311957   1.528226   3.053437   3.226452
     7  H    2.198647   3.295679   1.084469   2.363277   2.843082
     8  H    2.182256   3.091237   1.086624   2.983480   2.327319
     9  N    2.406443   1.483272   2.376882   3.236913   3.044574
    10  H    2.213128   1.082241   3.313995   2.845444   2.385658
    11  H    2.188014   1.082819   3.066928   2.343550   3.000120
    12  H    2.676994   2.017900   2.569723   3.684282   2.978998
    13  C    3.812176   3.673748   2.640318   4.515126   4.492474
    14  H    2.774512   2.584809   2.151952   3.079507   3.784300
    15  O    4.623387   4.121040   3.675944   5.391437   5.261958
    16  O    4.484922   4.710783   3.038128   5.085987   5.100421
    17  H    4.134548   4.657491   2.608287   4.617538   4.731851
    18  C    5.312702   4.081831   5.625934   6.194947   5.407775
    19  C    6.807807   5.595606   7.078685   7.701036   6.833933
    20  C    7.479308   6.166508   7.591565   8.324589   7.699496
    21  H    7.135920   6.086666   7.279984   8.103345   7.060901
    22  H    7.270776   6.027490   7.733392   8.104994   7.224883
    23  C    6.715451   5.497280   6.569315   7.578332   7.062399
    24  H    8.482631   7.209854   8.519653   9.355854   8.672643
    25  H    7.653930   6.230072   7.899062   8.400481   7.944277
    26  C    7.062489   5.786177   6.850370   7.793250   7.607042
    27  N    5.273194   4.100952   5.205039   6.170389   5.581658
    28  H    5.162419   3.769353   5.696681   5.911329   5.338664
    29  H    4.768388   3.748780   5.132975   5.712621   4.681857
    30  H    7.215809   6.147085   6.881302   8.138246   7.517529
    31  H    5.171555   4.242155   4.893654   6.151532   5.400126
    32  O    6.367500   5.099098   6.151937   6.991547   7.043506
    33  O    8.347294   7.063157   8.096873   9.053076   8.908265
    34  H    8.902376   7.628664   8.658248   9.670073   9.377502
    35  Cu   4.365821   3.129124   4.247007   5.035207   5.041527
    36  Cl   4.679924   3.577668   4.702051   4.880327   5.628055
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.183826   0.000000
     8  H    2.163896   1.760172   0.000000
     9  N    1.474656   3.316664   2.816767   0.000000
    10  H    3.250531   4.219864   3.720800   2.108604   0.000000
    11  H    2.707488   3.671993   3.906780   2.082279   1.760289
    12  H    2.010899   3.623188   2.601060   1.012903   2.276407
    13  C    1.506844   3.103779   2.810434   2.427870   4.475618
    14  H    1.089355   2.413406   3.041695   2.069698   3.627500
    15  O    2.365051   4.263764   3.785810   2.677321   4.758178
    16  O    2.434442   3.133210   3.022871   3.625636   5.561049
    17  H    2.466690   2.433372   2.623939   3.828360   5.561429
    18  C    4.848286   6.674092   5.626164   3.485572   3.569616
    19  C    6.272939   8.131079   6.990505   4.965458   5.026809
    20  C    6.526787   8.578192   7.612598   5.340024   5.790781
    21  H    6.568948   8.340573   7.030424   5.363446   5.539292
    22  H    7.018572   8.794512   7.678767   5.629747   5.310377
    23  C    5.377339   7.492525   6.602151   4.400614   5.377184
    24  H    7.446041   9.502770   8.472542   6.323005   6.835331
    25  H    6.789512   8.856846   8.055852   5.554698   5.836613
    26  C    5.465233   7.648614   7.074950   4.675950   5.856350
    27  N    4.139011   6.179388   5.235997   3.032441   3.977912
    28  H    4.908700   6.705940   5.880714   3.464452   3.182052
    29  H    4.625428   6.212516   4.998136   3.293455   3.142281
    30  H    5.723707   7.782112   6.776726   4.921190   6.082596
    31  H    3.937312   5.868311   4.740579   3.035425   4.198204
    32  O    4.698362   6.862065   6.534222   4.035241   5.334390
    33  O    6.676476   8.855638   8.319919   5.960714   7.128145
    34  H    7.293617   9.467715   8.784277   6.514711   7.601975
    35  Cu   2.889875   5.035602   4.678446   2.039781   3.470820
    36  Cl   3.430448   5.124596   5.524867   3.157688   4.202542
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.887223   0.000000
    13  C    4.078936   2.613249   0.000000
    14  H    2.525349   2.890910   2.080804   0.000000
    15  O    4.483016   2.773483   1.209621   2.829358   0.000000
    16  O    5.125051   3.717601   1.315120   2.871346   2.189181
    17  H    5.070992   3.960349   1.910002   2.846108   3.002515
    18  C    4.586199   3.089073   5.090064   5.424855   4.514334
    19  C    6.069076   4.514645   6.323916   6.854985   5.582839
    20  C    6.461611   5.081737   6.374168   6.957991   5.432574
    21  H    6.697372   4.740484   6.477146   7.276217   5.740515
    22  H    6.449243   5.218434   7.226048   7.560262   6.550313
    23  C    5.806778   4.195557   5.012517   5.805354   3.984806
    24  H    7.529963   6.007085   7.152318   7.903953   6.139871
    25  H    6.356744   5.468143   6.781244   7.075361   5.873277
    26  C    5.843940   4.778108   5.046331   5.626630   3.959692
    27  N    4.542684   2.747467   4.024622   4.681939   3.230323
    28  H    4.068311   3.338097   5.386458   5.309154   4.895491
    29  H    4.462532   2.667410   4.978438   5.347898   4.608504
    30  H    6.558274   4.583298   5.105329   6.248190   4.013911
    31  H    4.855471   2.500762   3.614612   4.657977   2.853443
    32  O    5.001859   4.376877   4.403516   4.676098   3.438306
    33  O    7.059283   6.070886   6.144656   6.772415   5.006736
    34  H    7.717554   6.493926   6.715704   7.494462   5.549501
    35  Cu   3.178011   2.514713   3.039404   3.013123   2.469710
    36  Cl   2.931582   4.077660   3.940264   2.776051   3.791426
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959331   0.000000
    18  C    6.300853   6.800755   0.000000
    19  C    7.479936   8.064918   1.518432   0.000000
    20  C    7.530467   8.230614   2.373856   1.523967   0.000000
    21  H    7.522508   8.120725   2.154546   1.086855   2.160147
    22  H    8.412643   8.944637   2.174654   1.084206   2.181699
    23  C    6.121313   6.878862   2.402037   2.393749   1.542939
    24  H    8.235608   8.986937   3.339497   2.191469   1.083456
    25  H    8.001401   8.671116   2.766281   2.156317   1.086694
    26  C    6.140438   6.931650   3.507313   3.692672   2.547289
    27  N    5.218216   5.854078   1.496253   2.390438   2.427369
    28  H    6.663908   7.099511   1.085178   2.156872   2.774512
    29  H    6.109927   6.505528   1.082507   2.194215   3.339565
    30  H    6.057404   6.877461   3.109183   2.913683   2.174122
    31  H    4.681161   5.334431   2.055840   2.854715   3.075599
    32  O    5.531932   6.260716   3.782301   4.376700   3.477099
    33  O    7.143750   7.982863   4.613426   4.473189   3.062588
    34  H    7.688612   8.548669   4.726433   4.286063   2.811308
    35  Cu   4.332850   4.877423   3.031373   4.235209   4.038119
    36  Cl   5.015952   5.341444   5.005143   6.208034   5.877919
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.761522   0.000000
    23  C    2.786596   3.356835   0.000000
    24  H    2.439100   2.693414   2.188515   0.000000
    25  H    3.043564   2.422273   2.177052   1.759836   0.000000
    26  C    4.246790   4.504275   1.502576   3.080332   2.615492
    27  N    2.800752   3.339840   1.484312   3.324963   2.943495
    28  H    3.041559   2.420856   2.942765   3.823383   2.736417
    29  H    2.435970   2.703953   3.270583   4.204094   3.819154
    30  H    2.908282   3.940890   1.086892   2.374046   3.026306
    31  H    2.894080   3.868227   2.026680   3.794762   3.789542
    32  O    5.020920   5.144594   2.381473   4.186303   3.376413
    33  O    4.972175   5.189592   2.427118   3.201869   3.011288
    34  H    4.656895   4.976262   2.474388   2.630566   2.918072
    35  Cu   4.830106   4.987857   2.957313   4.990621   4.099205
    36  Cl   6.952112   6.775588   4.949724   6.827941   5.606259
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.434453   0.000000
    28  H    3.681935   2.113481   0.000000
    29  H    4.432238   2.119679   1.760502   0.000000
    30  H    2.104457   2.112824   3.854807   3.775128   0.000000
    31  H    3.064838   1.009266   2.887187   2.237282   2.147123
    32  O    1.219795   2.656178   3.737820   4.613571   3.051573
    33  O    1.302786   3.655546   4.775538   5.584545   2.711137
    34  H    1.907587   3.899843   5.016942   5.688544   2.529879
    35  Cu   2.778570   2.076049   2.935306   3.485933   3.650199
    36  Cl   4.241097   4.294241   4.528249   5.442422   5.703296
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.304247   0.000000
    33  O    4.219126   2.170272   0.000000
    34  H    4.385435   2.997843   0.960523   0.000000
    35  Cu   2.558135   2.007598   4.021086   4.679131   0.000000
    36  Cl   4.818588   3.070702   5.180331   6.044766   2.265716
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 5.50D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.604792    1.816880    0.770461
      2          6           0        2.188873    1.505995    1.298414
      3          6           0        3.790974    0.913108   -0.469373
      4          1           0        4.347178    1.603357    1.531054
      5          1           0        3.702723    2.861725    0.498989
      6          6           0        2.609937   -0.050397   -0.358540
      7          1           0        4.744880    0.397274   -0.462003
      8          1           0        3.724102    1.494993   -1.384626
      9          7           0        1.516572    0.763274    0.204579
     10          1           0        1.611999    2.387661    1.545651
     11          1           0        2.218231    0.854676    2.162948
     12          1           0        1.278038    1.449393   -0.501335
     13          6           0        2.099133   -0.790740   -1.567486
     14          1           0        2.837812   -0.820409    0.377564
     15          8           0        0.919921   -1.029772   -1.692008
     16          8           0        2.959758   -1.223697   -2.462703
     17          1           0        3.865200   -0.970160   -2.272413
     18          6           0       -1.651932    2.212770    0.110963
     19          6           0       -3.085821    2.574939   -0.233177
     20          6           0       -3.789032    1.223655   -0.188448
     21          1           0       -3.141422    3.000977   -1.231503
     22          1           0       -3.509647    3.285592    0.467427
     23          6           0       -2.738789    0.276706   -0.805649
     24          1           0       -4.719220    1.206035   -0.743710
     25          1           0       -3.998730    0.942668    0.840132
     26          6           0       -2.751007   -1.102446   -0.209388
     27          7           0       -1.413152    0.899941   -0.565969
     28          1           0       -1.534376    2.082052    1.181806
     29          1           0       -0.921253    2.934415   -0.231320
     30          1           0       -2.904649    0.174669   -1.874954
     31          1           0       -0.996834    1.072247   -1.469079
     32          8           0       -1.779671   -1.558442    0.370675
     33          8           0       -3.822980   -1.836494   -0.305827
     34          1           0       -4.541470   -1.418165   -0.786842
     35         29           0       -0.144519   -0.395997    0.444523
     36         17           0        0.795621   -1.705480    2.036649
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5111749      0.2355173      0.2178003
 Leave Link  202 at Mon Mar 28 15:05:18 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2158.1488144679 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2565
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.68D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     176
 GePol: Fraction of low-weight points (<1% of avg)   =       6.86%
 GePol: Cavity surface area                          =    339.470 Ang**2
 GePol: Cavity volume                                =    369.753 Ang**3
 Leave Link  301 at Mon Mar 28 15:05:19 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.32D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  2.21D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   481   481   481   481   481 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Mon Mar 28 15:05:23 2022, MaxMem=  1073741824 cpu:        12.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar 28 15:05:23 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-3315.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999783   -0.020817   -0.000487    0.000741 Ang=  -2.39 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84849962247    
 Leave Link  401 at Mon Mar 28 15:06:16 2022, MaxMem=  1073741824 cpu:       155.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19737675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2550.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.09D-15 for   1429    534.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2563.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.18D-08 for   2151   2093.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.11D-15 for    652.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.38D-15 for   2341    242.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2410.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.16D-16 for   2532   2415.
 E= -2902.31765062943    
 DIIS: error= 4.05D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.31765062943     IErMin= 1 ErrMin= 4.05D-03
 ErrMax= 4.05D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-02 BMatP= 3.36D-02
 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.05D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.484 Goal=   None    Shift=    0.000
 Gap=     0.485 Goal=   None    Shift=    0.000
 GapD=    0.484 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.71D-03 MaxDP=4.49D-01              OVMax= 7.23D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.55D-03    CP:  1.01D+00
 E= -2902.31970546914     Delta-E=       -0.002054839708 Rises=F Damp=F
 DIIS: error= 1.29D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.31970546914     IErMin= 2 ErrMin= 1.29D-04
 ErrMax= 1.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 3.36D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
 Coeff-Com: -0.158D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.158D-01 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.95D-04 MaxDP=2.36D-02 DE=-2.05D-03 OVMax= 2.12D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.54D-04    CP:  1.01D+00  1.05D+00
 E= -2902.31978018975     Delta-E=       -0.000074720615 Rises=F Damp=F
 DIIS: error= 5.68D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.31978018975     IErMin= 3 ErrMin= 5.68D-05
 ErrMax= 5.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 1.41D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.603D-02 0.193D+00 0.813D+00
 Coeff:     -0.603D-02 0.193D+00 0.813D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.87D-04 MaxDP=2.84D-02 DE=-7.47D-05 OVMax= 8.47D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.96D-05    CP:  1.01D+00  1.08D+00  7.41D-01
 E= -2902.31978518372     Delta-E=       -0.000004993967 Rises=F Damp=F
 DIIS: error= 4.64D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.31978518372     IErMin= 4 ErrMin= 4.64D-05
 ErrMax= 4.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 3.28D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03-0.128D+00 0.503D+00 0.625D+00
 Coeff:      0.101D-03-0.128D+00 0.503D+00 0.625D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.57D-05 MaxDP=1.32D-02 DE=-4.99D-06 OVMax= 5.60D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.49D-05    CP:  1.01D+00  1.07D+00  1.01D+00  5.78D-01
 E= -2902.31978995120     Delta-E=       -0.000004767478 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.31978995120     IErMin= 5 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-07 BMatP= 2.66D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-03-0.679D-01 0.206D+00 0.290D+00 0.571D+00
 Coeff:      0.263D-03-0.679D-01 0.206D+00 0.290D+00 0.571D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.68D-05 MaxDP=2.37D-03 DE=-4.77D-06 OVMax= 1.37D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.44D-06    CP:  1.01D+00  1.07D+00  9.78D-01  6.92D-01  7.46D-01
 E= -2902.31979018458     Delta-E=       -0.000000233381 Rises=F Damp=F
 DIIS: error= 4.93D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31979018458     IErMin= 6 ErrMin= 4.93D-06
 ErrMax= 4.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 9.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.778D-04 0.515D-02-0.444D-01-0.443D-01 0.227D+00 0.856D+00
 Coeff:      0.778D-04 0.515D-02-0.444D-01-0.443D-01 0.227D+00 0.856D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.63D-06 MaxDP=1.11D-03 DE=-2.33D-07 OVMax= 2.08D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.84D-06    CP:  1.01D+00  1.07D+00  1.01D+00  6.54D-01  9.60D-01
                    CP:  1.03D+00
 E= -2902.31979032108     Delta-E=       -0.000000136495 Rises=F Damp=F
 DIIS: error= 4.82D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31979032108     IErMin= 7 ErrMin= 4.82D-06
 ErrMax= 4.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-04 0.202D-01-0.744D-01-0.965D-01-0.313D-01 0.426D+00
 Coeff-Com:  0.756D+00
 Coeff:     -0.288D-04 0.202D-01-0.744D-01-0.965D-01-0.313D-01 0.426D+00
 Coeff:      0.756D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.45D-06 MaxDP=8.08D-04 DE=-1.36D-07 OVMax= 1.84D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.72D-06    CP:  1.01D+00  1.07D+00  9.99D-01  6.73D-01  1.00D+00
                    CP:  1.46D+00  1.21D+00
 E= -2902.31979040186     Delta-E=       -0.000000080782 Rises=F Damp=F
 DIIS: error= 3.60D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31979040186     IErMin= 8 ErrMin= 3.60D-06
 ErrMax= 3.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-08 BMatP= 7.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-04 0.127D-02 0.325D-02-0.212D-03-0.629D-01-0.191D+00
 Coeff-Com:  0.907D-01 0.116D+01
 Coeff:     -0.252D-04 0.127D-02 0.325D-02-0.212D-03-0.629D-01-0.191D+00
 Coeff:      0.907D-01 0.116D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.38D-06 MaxDP=1.21D-03 DE=-8.08D-08 OVMax= 2.26D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  1.01D+00  1.07D+00  9.87D-01  6.80D-01  1.06D+00
                    CP:  1.77D+00  1.67D+00  2.21D+00
 E= -2902.31979047631     Delta-E=       -0.000000074457 Rises=F Damp=F
 DIIS: error= 3.07D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31979047631     IErMin= 9 ErrMin= 3.07D-06
 ErrMax= 3.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 3.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-04-0.181D-01 0.667D-01 0.856D-01 0.272D-01-0.413D+00
 Coeff-Com: -0.662D+00 0.112D+00 0.180D+01
 Coeff:      0.244D-04-0.181D-01 0.667D-01 0.856D-01 0.272D-01-0.413D+00
 Coeff:     -0.662D+00 0.112D+00 0.180D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.89D-06 MaxDP=1.48D-03 DE=-7.45D-08 OVMax= 4.26D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.02D-06    CP:  1.01D+00  1.07D+00  9.76D-01  6.95D-01  1.13D+00
                    CP:  2.33D+00  2.54D+00  3.00D+00  1.93D+00
 E= -2902.31979057725     Delta-E=       -0.000000100937 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31979057725     IErMin=10 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 2.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-04-0.109D-01 0.326D-01 0.459D-01 0.678D-01-0.607D-01
 Coeff-Com: -0.429D+00-0.880D+00 0.943D+00 0.129D+01
 Coeff:      0.350D-04-0.109D-01 0.326D-01 0.459D-01 0.678D-01-0.607D-01
 Coeff:     -0.429D+00-0.880D+00 0.943D+00 0.129D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.58D-06 MaxDP=1.70D-03 DE=-1.01D-07 OVMax= 4.37D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.95D-06    CP:  1.01D+00  1.07D+00  9.61D-01  7.12D-01  1.19D+00
                    CP:  2.88D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
 E= -2902.31979062851     Delta-E=       -0.000000051259 Rises=F Damp=F
 DIIS: error= 6.06D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31979062851     IErMin=11 ErrMin= 6.06D-07
 ErrMax= 6.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-06 0.303D-02-0.128D-01-0.150D-01 0.342D-02 0.113D+00
 Coeff-Com:  0.979D-01-0.192D+00-0.371D+00 0.279D+00 0.110D+01
 Coeff:      0.252D-06 0.303D-02-0.128D-01-0.150D-01 0.342D-02 0.113D+00
 Coeff:      0.979D-01-0.192D+00-0.371D+00 0.279D+00 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.96D-06 MaxDP=7.77D-04 DE=-5.13D-08 OVMax= 1.54D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.81D-07    CP:  1.01D+00  1.07D+00  9.54D-01  7.22D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.99D+00
                    CP:  1.59D+00
 E= -2902.31979063372     Delta-E=       -0.000000005210 Rises=F Damp=F
 DIIS: error= 3.43D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31979063372     IErMin=12 ErrMin= 3.43D-07
 ErrMax= 3.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 1.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-05 0.187D-02-0.698D-02-0.859D-02-0.392D-02 0.459D-01
 Coeff-Com:  0.633D-01-0.740D-02-0.202D+00 0.156D-01 0.403D+00 0.699D+00
 Coeff:     -0.231D-05 0.187D-02-0.698D-02-0.859D-02-0.392D-02 0.459D-01
 Coeff:      0.633D-01-0.740D-02-0.202D+00 0.156D-01 0.403D+00 0.699D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.25D-07 MaxDP=1.86D-05 DE=-5.21D-09 OVMax= 1.24D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.76D-07    CP:  1.01D+00  1.07D+00  9.54D-01  7.23D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  1.04D+00
 E= -2902.31979063396     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 3.23D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31979063396     IErMin=13 ErrMin= 3.23D-07
 ErrMax= 3.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 2.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-05 0.527D-04 0.172D-03 0.858D-04-0.278D-02-0.774D-02
 Coeff-Com:  0.144D-02 0.449D-01 0.308D-02-0.574D-01-0.928D-01 0.273D+00
 Coeff-Com:  0.838D+00
 Coeff:     -0.101D-05 0.527D-04 0.172D-03 0.858D-04-0.278D-02-0.774D-02
 Coeff:      0.144D-02 0.449D-01 0.308D-02-0.574D-01-0.928D-01 0.273D+00
 Coeff:      0.838D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=3.11D-05 DE=-2.36D-10 OVMax= 7.53D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.20D-08    CP:  1.01D+00  1.07D+00  9.53D-01  7.24D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  1.08D+00  1.35D+00
 E= -2902.31979063404     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 2.83D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31979063404     IErMin=14 ErrMin= 2.83D-07
 ErrMax= 2.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-11 BMatP= 1.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-05-0.103D-02 0.384D-02 0.477D-02 0.184D-02-0.251D-01
 Coeff-Com: -0.358D-01 0.958D-02 0.108D+00-0.107D-01-0.231D+00-0.365D+00
 Coeff-Com:  0.813D-01 0.146D+01
 Coeff:      0.120D-05-0.103D-02 0.384D-02 0.477D-02 0.184D-02-0.251D-01
 Coeff:     -0.358D-01 0.958D-02 0.108D+00-0.107D-01-0.231D+00-0.365D+00
 Coeff:      0.813D-01 0.146D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.98D-07 MaxDP=7.93D-05 DE=-8.28D-11 OVMax= 1.14D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.01D+00  1.07D+00  9.53D-01  7.24D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00  1.14D+00  1.56D+00  2.24D+00
 E= -2902.31979063433     Delta-E=       -0.000000000287 Rises=F Damp=F
 DIIS: error= 2.21D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31979063433     IErMin=15 ErrMin= 2.21D-07
 ErrMax= 2.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-11 BMatP= 6.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-05-0.326D-03 0.891D-03 0.119D-02 0.326D-02-0.123D-03
 Coeff-Com: -0.108D-01-0.379D-01 0.275D-01 0.492D-01 0.125D-01-0.342D+00
 Coeff-Com: -0.696D+00 0.411D+00 0.158D+01
 Coeff:      0.119D-05-0.326D-03 0.891D-03 0.119D-02 0.326D-02-0.123D-03
 Coeff:     -0.108D-01-0.379D-01 0.275D-01 0.492D-01 0.125D-01-0.342D+00
 Coeff:     -0.696D+00 0.411D+00 0.158D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.02D-07 MaxDP=1.12D-04 DE=-2.87D-10 OVMax= 1.56D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.01D+00  1.07D+00  9.52D-01  7.25D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00  1.19D+00  1.78D+00  3.00D+00  2.41D+00
 E= -2902.31979063449     Delta-E=       -0.000000000165 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31979063449     IErMin=16 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 4.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.574D-06 0.720D-03-0.275D-02-0.349D-02 0.125D-03 0.186D-01
 Coeff-Com:  0.262D-01-0.216D-01-0.763D-01 0.255D-01 0.189D+00 0.177D+00
 Coeff-Com: -0.288D+00-0.104D+01 0.519D+00 0.147D+01
 Coeff:     -0.574D-06 0.720D-03-0.275D-02-0.349D-02 0.125D-03 0.186D-01
 Coeff:      0.262D-01-0.216D-01-0.763D-01 0.255D-01 0.189D+00 0.177D+00
 Coeff:     -0.288D+00-0.104D+01 0.519D+00 0.147D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.22D-07 MaxDP=1.06D-04 DE=-1.65D-10 OVMax= 1.54D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.31D-07    CP:  1.01D+00  1.07D+00  9.52D-01  7.26D-01  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  1.21D+00  1.85D+00  3.00D+00  3.00D+00
                    CP:  2.54D+00
 E= -2902.31979063449     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 3.57D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2902.31979063449     IErMin=17 ErrMin= 3.57D-08
 ErrMax= 3.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 1.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.424D-06 0.290D-03-0.102D-02-0.135D-02-0.426D-03 0.511D-02
 Coeff-Com:  0.110D-01 0.102D-02-0.289D-01-0.285D-02 0.554D-01 0.124D+00
 Coeff-Com:  0.564D-01-0.397D+00-0.173D+00 0.437D+00 0.915D+00
 Coeff:     -0.424D-06 0.290D-03-0.102D-02-0.135D-02-0.426D-03 0.511D-02
 Coeff:      0.110D-01 0.102D-02-0.289D-01-0.285D-02 0.554D-01 0.124D+00
 Coeff:      0.564D-01-0.397D+00-0.173D+00 0.437D+00 0.915D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=4.00D-05 DE= 2.73D-12 OVMax= 3.68D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.39D-08    CP:  1.01D+00  1.07D+00  9.52D-01  7.26D-01  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.22D+00  1.75D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.51D+00
 E= -2902.31979063457     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 1.50D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.31979063457     IErMin=18 ErrMin= 1.50D-08
 ErrMax= 1.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-13 BMatP= 3.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.314D-07-0.118D-03 0.482D-03 0.570D-03-0.376D-04-0.413D-02
 Coeff-Com: -0.367D-02 0.645D-02 0.131D-01-0.871D-02-0.371D-01-0.127D-01
 Coeff-Com:  0.991D-01 0.178D+00-0.201D+00-0.294D+00 0.285D+00 0.979D+00
 Coeff:      0.314D-07-0.118D-03 0.482D-03 0.570D-03-0.376D-04-0.413D-02
 Coeff:     -0.367D-02 0.645D-02 0.131D-01-0.871D-02-0.371D-01-0.127D-01
 Coeff:      0.991D-01 0.178D+00-0.201D+00-0.294D+00 0.285D+00 0.979D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.54D-08 MaxDP=1.47D-05 DE=-8.55D-11 OVMax= 1.22D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.37D-08    CP:  1.01D+00  1.07D+00  9.52D-01  7.26D-01  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.21D+00  1.68D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.73D+00  1.83D+00
 E= -2902.31979063461     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 8.56D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.31979063461     IErMin=19 ErrMin= 8.56D-09
 ErrMax= 8.56D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 8.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.762D-07-0.721D-04 0.270D-03 0.333D-03 0.984D-04-0.180D-02
 Coeff-Com: -0.238D-02 0.108D-02 0.746D-02-0.148D-02-0.165D-01-0.224D-01
 Coeff-Com:  0.104D-01 0.101D+00-0.114D-01-0.133D+00-0.901D-01 0.200D+00
 Coeff-Com:  0.959D+00
 Coeff:      0.762D-07-0.721D-04 0.270D-03 0.333D-03 0.984D-04-0.180D-02
 Coeff:     -0.238D-02 0.108D-02 0.746D-02-0.148D-02-0.165D-01-0.224D-01
 Coeff:      0.104D-01 0.101D+00-0.114D-01-0.133D+00-0.901D-01 0.200D+00
 Coeff:      0.959D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=5.08D-06 DE=-3.82D-11 OVMax= 3.94D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.26D-09    CP:  1.01D+00  1.07D+00  9.52D-01  7.25D-01  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.21D+00  1.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.78D+00  2.03D+00  1.26D+00
 E= -2902.31979063445     Delta-E=        0.000000000164 Rises=F Damp=F
 DIIS: error= 6.91D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.31979063461     IErMin=20 ErrMin= 6.91D-09
 ErrMax= 6.91D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-14 BMatP= 1.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-07 0.392D-04-0.155D-03-0.187D-03-0.313D-05 0.128D-02
 Coeff-Com:  0.125D-02-0.186D-02-0.423D-02 0.237D-02 0.117D-01 0.633D-02
 Coeff-Com: -0.276D-01-0.589D-01 0.537D-01 0.940D-01-0.621D-01-0.287D+00
 Coeff-Com: -0.115D+00 0.139D+01
 Coeff:     -0.172D-07 0.392D-04-0.155D-03-0.187D-03-0.313D-05 0.128D-02
 Coeff:      0.125D-02-0.186D-02-0.423D-02 0.237D-02 0.117D-01 0.633D-02
 Coeff:     -0.276D-01-0.589D-01 0.537D-01 0.940D-01-0.621D-01-0.287D+00
 Coeff:     -0.115D+00 0.139D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.99D-09 MaxDP=1.40D-06 DE= 1.64D-10 OVMax= 3.56D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.31979063438     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 5.62D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.31979063461     IErMin=20 ErrMin= 5.62D-09
 ErrMax= 5.62D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-14 BMatP= 9.49D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.388D-04-0.146D-03-0.179D-03-0.612D-04 0.100D-02 0.124D-02
 Coeff-Com: -0.596D-03-0.401D-02 0.827D-03 0.899D-02 0.121D-01-0.595D-02
 Coeff-Com: -0.553D-01 0.664D-02 0.736D-01 0.494D-01-0.117D+00-0.524D+00
 Coeff-Com:  0.220D-01 0.153D+01
 Coeff:      0.388D-04-0.146D-03-0.179D-03-0.612D-04 0.100D-02 0.124D-02
 Coeff:     -0.596D-03-0.401D-02 0.827D-03 0.899D-02 0.121D-01-0.595D-02
 Coeff:     -0.553D-01 0.664D-02 0.736D-01 0.494D-01-0.117D+00-0.524D+00
 Coeff:      0.220D-01 0.153D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=6.22D-06 DE= 6.37D-11 OVMax= 4.17D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.77D-08    CP:  1.00D+00
 E= -2902.31979063439     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 4.03D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2902.31979063461     IErMin=20 ErrMin= 4.03D-09
 ErrMax= 4.03D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-14 BMatP= 6.11D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.50D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.50D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.52D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.54D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.55D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.315D-03 0.176D-04-0.452D-03-0.114D-02 0.195D-02 0.110D-01
 Coeff-Com:  0.759D-02-0.254D-01-0.229D-01 0.566D-01 0.135D+00-0.857D-01
 Coeff-Com: -0.101D+01 0.258D+00 0.167D+01
 Coeff:      0.315D-03 0.176D-04-0.452D-03-0.114D-02 0.195D-02 0.110D-01
 Coeff:      0.759D-02-0.254D-01-0.229D-01 0.566D-01 0.135D+00-0.857D-01
 Coeff:     -0.101D+01 0.258D+00 0.167D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.32D-08 MaxDP=6.04D-06 DE=-3.64D-12 OVMax= 5.60D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.94D-09    CP:  1.00D+00  1.77D+00
 E= -2902.31979063445     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 1.66D-09 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2902.31979063461     IErMin=16 ErrMin= 1.66D-09
 ErrMax= 1.66D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-15 BMatP= 3.23D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.13D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.809D-04-0.254D-05-0.447D-03-0.859D-03 0.131D-02 0.629D-02
 Coeff-Com: -0.340D-02-0.122D-01 0.152D-02 0.458D-01 0.111D+00-0.212D+00
 Coeff-Com: -0.382D+00 0.328D+00 0.112D+01
 Coeff:      0.809D-04-0.254D-05-0.447D-03-0.859D-03 0.131D-02 0.629D-02
 Coeff:     -0.340D-02-0.122D-01 0.152D-02 0.458D-01 0.111D+00-0.212D+00
 Coeff:     -0.382D+00 0.328D+00 0.112D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.08D-09 MaxDP=1.06D-06 DE=-5.91D-11 OVMax= 2.42D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.14D-09    CP:  1.00D+00  1.56D+00  1.69D+00
 E= -2902.31979063440     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 6.90D-10 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2902.31979063461     IErMin=16 ErrMin= 6.90D-10
 ErrMax= 6.90D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-15 BMatP= 9.82D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.77D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.313D-04 0.580D-04-0.899D-03-0.222D-02 0.140D-02 0.586D-02
 Coeff-Com:  0.175D-03-0.196D-01-0.275D-01 0.691D-01 0.234D+00-0.195D+00
 Coeff-Com: -0.485D+00 0.443D+00 0.975D+00
 Coeff:      0.313D-04 0.580D-04-0.899D-03-0.222D-02 0.140D-02 0.586D-02
 Coeff:      0.175D-03-0.196D-01-0.275D-01 0.691D-01 0.234D+00-0.195D+00
 Coeff:     -0.485D+00 0.443D+00 0.975D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.99D-09 MaxDP=3.94D-07 DE= 4.27D-11 OVMax= 1.29D-07

 Error on total polarization charges =  0.01522
 SCF Done:  E(UBHandHLYP) =  -2902.31979063     A.U. after   24 cycles
            NFock= 24  Conv=0.30D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892780066900D+03 PE=-1.117853995253D+04 EE= 3.225291280530D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Mar 28 15:40:34 2022, MaxMem=  1073741824 cpu:      6200.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.14108820D+03


 **** Warning!!: The largest beta MO coefficient is  0.13525978D+03

 Leave Link  801 at Mon Mar 28 15:40:34 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Mon Mar 28 15:40:37 2022, MaxMem=  1073741824 cpu:         8.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Mar 28 15:40:38 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
